2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile

C12H15ClN2 — CID 82127957

IUPAC2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile
SMILESCC(C)C(C#N)NCc1ccccc1Cl
InChIInChI=1S/C12H15ClN2/c1-9(2)12(7-14)15-8-10-5-3-4-6-11(10)13/h3-6,9,12,15H,8H2,1-2H3
InChIKeyAHPAGTMXHCVUMF-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.98
Rot. Bonds4

About 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile

2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile (PubChem CID 82127957) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile
PubChem CID82127957
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile
SMILESCC(C)C(C#N)NCc1ccccc1Cl
InChIInChI=1S/C12H15ClN2/c1-9(2)12(7-14)15-8-10-5-3-4-6-11(10)13/h3-6,9,12,15H,8H2,1-2H3
InChIKeyAHPAGTMXHCVUMF-UHFFFAOYSA-N
XLogP2.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(2-chlorophenyl)methylamino]ethyl]benzonitrile
CID 43192680
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
(3R)-3-[(2-chlorophenyl)methylamino]butan-1-ol
CID 103854781
3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 3280554
(2S)-2-chloro-3-(2-chlorophenyl)propanenitrile
CID 959169
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
N-[(2-chlorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 43178075
N-(1-cyano-2-methylpropyl)-2-naphthalen-1-ylacetamide
CID 63928538
2-[(2-hydroxyphenyl)methylamino]propanenitrile
CID 114331988
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
N-[(2-chlorophenyl)methyl]nonan-2-amine
CID 43129766

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile (CID 82127957) is 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile is CC(C)C(C#N)NCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile?
The InChIKey is AHPAGTMXHCVUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-9(2)12(7-14)15-8-10-5-3-4-6-11(10)13/h3-6,9,12,15H,8H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile?
2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile has a molecular weight of 222.72 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-3-methylbutanenitrile is sourced from PubChem (CID 82127957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).