3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile

C12H15ClN2O — CID 104586922

IUPAC3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile
SMILESCOc1cccc(Cl)c1CNC(C)CC#N
InChIInChI=1S/C12H15ClN2O/c1-9(6-7-14)15-8-10-11(13)4-3-5-12(10)16-2/h3-5,9,15H,6,8H2,1-2H3
InChIKeySCTGMUPZKPPYLW-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.74
Rot. Bonds5

About 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile

3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile (PubChem CID 104586922) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile
PubChem CID104586922
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile
SMILESCOc1cccc(Cl)c1CNC(C)CC#N
InChIInChI=1S/C12H15ClN2O/c1-9(6-7-14)15-8-10-11(13)4-3-5-12(10)16-2/h3-5,9,15H,6,8H2,1-2H3
InChIKeySCTGMUPZKPPYLW-UHFFFAOYSA-N
XLogP2.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-6-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 104815643
(3R)-3-[(2-chloro-6-methoxyphenyl)methylamino]butan-1-ol
CID 103854792
N-[(2-chloro-6-methoxyphenyl)methyl]-6-methylheptan-2-amine
CID 104815707
N-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827613
N-[(2-chloro-6-methoxyphenyl)methyl]-6,6,6-trifluorohexan-2-amine
CID 103291891
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 104815787
4-[1-[(2-chloro-6-methoxyphenyl)methylamino]ethyl]phenol
CID 103292031
2-[(2-chloro-6-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 113456327
N-[(2-chloro-6-methoxyphenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 104815886
(2R)-2-[(2-chloro-6-methoxyphenyl)methylamino]butan-1-ol
CID 103924290
2-[(2-chloro-6-methoxyphenyl)methylamino]-3-methylbutanamide
CID 106344568
1-[(2-chloro-6-methoxyphenyl)methylamino]propan-2-ol
CID 115634692

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile?
The IUPAC name of 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile (CID 104586922) is 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile?
The canonical SMILES for 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile is COc1cccc(Cl)c1CNC(C)CC#N.
What is the InChIKey of 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile?
The InChIKey is SCTGMUPZKPPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9(6-7-14)15-8-10-11(13)4-3-5-12(10)16-2/h3-5,9,15H,6,8H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile?
3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile has a molecular weight of 238.72 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile is sourced from PubChem (CID 104586922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).