3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile

C13H17ClN2O — CID 111634689

IUPAC3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC(O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-2-16(9-5-8-15)10-13(17)11-6-3-4-7-12(11)14/h3-4,6-7,13,17H,2,5,9-10H2,1H3
InChIKeyYVVPEJKVNWIGIL-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.61
Rot. Bonds6

About 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile

3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile (PubChem CID 111634689) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
PubChem CID111634689
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC(O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-2-16(9-5-8-15)10-13(17)11-6-3-4-7-12(11)14/h3-4,6-7,13,17H,2,5,9-10H2,1H3
InChIKeyYVVPEJKVNWIGIL-UHFFFAOYSA-N
XLogP2.61
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 62266148
1-(2-chlorophenyl)-2-[cyclopropylmethyl(ethyl)amino]ethanol
CID 111118134
3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile
CID 55022708
1-(2-chlorophenyl)-3-[ethyl(methyl)amino]propan-1-ol
CID 62628760
N-(2-chlorophenyl)-2-[2-cyanoethyl(ethyl)amino]acetamide
CID 54992430
1-(2-chlorophenyl)-3-[3-(dimethylamino)propyl-ethylamino]propan-1-ol
CID 102997275
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
CID 111634222
1-(2-aminophenyl)-2-[3-(diethylamino)propyl-ethylamino]ethanol
CID 102991607
1-(2-aminophenyl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 62266300
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60965369
2-[butyl(ethyl)amino]-1-(2,4-dichlorophenyl)ethanol
CID 82215902
(1R)-2-bromo-1-(2-chlorophenyl)ethanol
CID 25324199

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile (CID 111634689) is 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile is CCN(CCC#N)CC(O)c1ccccc1Cl.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
The InChIKey is YVVPEJKVNWIGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-2-16(9-5-8-15)10-13(17)11-6-3-4-7-12(11)14/h3-4,6-7,13,17H,2,5,9-10H2,1H3.
What are the key properties of 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile has a molecular weight of 252.75 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile is sourced from PubChem (CID 111634689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).