3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile

C13H18ClN3 — CID 55022708

IUPAC3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(CN)c1ccccc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-17(9-5-8-15)13(10-16)11-6-3-4-7-12(11)14/h3-4,6-7,13H,2,5,9-10,16H2,1H3
InChIKeyMWMVVYOHCSUADH-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.58
Rot. Bonds6

About 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile

3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile (PubChem CID 55022708) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile
PubChem CID55022708
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)C(CN)c1ccccc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-17(9-5-8-15)13(10-16)11-6-3-4-7-12(11)14/h3-4,6-7,13H,2,5,9-10,16H2,1H3
InChIKeyMWMVVYOHCSUADH-UHFFFAOYSA-N
XLogP2.58
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propan-1-ol
CID 113468616
3-[[2-amino-1-(4-methylphenyl)ethyl]-ethylamino]propanenitrile
CID 55016365
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 111634689
N-tert-butyl-1-(2-chlorophenyl)-N-ethylethane-1,2-diamine
CID 82042176
2-N-[2-amino-1-(2-chlorophenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103187856
N'-[2-amino-1-(2,6-dichlorophenyl)ethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991984
(1R)-N,N-diethyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 93489617
3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile
CID 55019174
2-[[2-amino-1-(2-methylphenyl)ethyl]-(cyanomethyl)amino]acetonitrile
CID 55018035
2-[[2-amino-1-(2-chlorophenyl)ethyl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 107478830
1-(2-chlorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657428
1-[[2-amino-1-(2-chlorophenyl)ethyl]-methylamino]propan-2-ol
CID 62333644

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile (CID 55022708) is 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile is CCN(CCC#N)C(CN)c1ccccc1Cl.
What is the InChIKey of 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile?
The InChIKey is MWMVVYOHCSUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-2-17(9-5-8-15)13(10-16)11-6-3-4-7-12(11)14/h3-4,6-7,13H,2,5,9-10,16H2,1H3.
What are the key properties of 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile?
3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile has a molecular weight of 251.76 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile is sourced from PubChem (CID 55022708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).