InChI=1/C4H11NO.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H

Advertisements

1 hit(s) found in 0.13 seconds
Search term: YJHSJERLYWNLQL
Found by InChIKey (skeleton match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	173717
Empirical Formula:	C₄H₁₂ClNO
Molecular Weight:	125.5972
Nominal Mass:	125 Da
Average Mass:	125.5972 Da
Monoisotopic Mass:	125.060742 Da

Systematic Name:

2-(dimethylamino)ethanol hydrochloride (1:1)

SMILES:

Cl.OCCN(C)C Copy

InChI:

InChI=1/C4H11NO.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H Copy

InChIKey:

YJHSJERLYWNLQL-UHFFFAOYAV

Std. InChI:

InChI=1S/C4H11NO.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H Copy

Std. InChIKey:

YJHSJERLYWNLQL-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	-0.33	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	12.47 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	40.6 °C	Enthalpy of Vaporization:	43.4 kJ/mol
Boiling Point:	135 °C at 760 mmHg	Vapour Pressure:	3.39 mmHg at 25°C

RSC Databases

Royal Society of Chemistry