3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile

C12H15ClN2 — CID 94259030

IUPAC3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile
SMILESCN(CCC#N)CCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-15(9-2-8-14)10-7-11-3-5-12(13)6-4-11/h3-6H,2,7,9-10H2,1H3
InChIKeyHLEIANUSXJFSLG-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.73
Rot. Bonds5

About 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile

3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile (PubChem CID 94259030) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile
PubChem CID94259030
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile
SMILESCN(CCC#N)CCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-15(9-2-8-14)10-7-11-3-5-12(13)6-4-11/h3-6H,2,7,9-10H2,1H3
InChIKeyHLEIANUSXJFSLG-UHFFFAOYSA-N
XLogP2.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(chloromethyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 115263462
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
2-(4-chlorophenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258974
1-[2-(4-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 111122688
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554
N'-[2-(4-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 115203453
5-[2-(4-chlorophenyl)ethyl-methylamino]pentanoic acid
CID 115219153
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
CID 43084546
1-N-[2-(4-chlorophenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222505
3-[methyl(2-thiophen-2-ylethyl)amino]propanenitrile
CID 63774352
3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
CID 71396739

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile (CID 94259030) is 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile is CN(CCC#N)CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile?
The InChIKey is HLEIANUSXJFSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-15(9-2-8-14)10-7-11-3-5-12(13)6-4-11/h3-6H,2,7,9-10H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile?
3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile has a molecular weight of 222.72 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl-methylamino]propanenitrile is sourced from PubChem (CID 94259030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).