3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile

C13H17ClN2O — CID 115230970

IUPAC3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
SMILESCOc1cc(C)c(Cl)cc1CN(C)CCC#N
InChIInChI=1S/C13H17ClN2O/c1-10-7-13(17-3)11(8-12(10)14)9-16(2)6-4-5-15/h7-8H,4,6,9H2,1-3H3
InChIKeyPVYQBTAECIZISX-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.00
Rot. Bonds5

About 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile

3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile (PubChem CID 115230970) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
PubChem CID115230970
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
SMILESCOc1cc(C)c(Cl)cc1CN(C)CCC#N
InChIInChI=1S/C13H17ClN2O/c1-10-7-13(17-3)11(8-12(10)14)9-16(2)6-4-5-15/h7-8H,4,6,9H2,1-3H3
InChIKeyPVYQBTAECIZISX-UHFFFAOYSA-N
XLogP3.00
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173174
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129437
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
CID 115230987
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260949
3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
CID 115230986
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
methyl N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-N-methylcarbamate
CID 115190631

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile?
The IUPAC name of 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile (CID 115230970) is 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile is COc1cc(C)c(Cl)cc1CN(C)CCC#N.
What is the InChIKey of 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile?
The InChIKey is PVYQBTAECIZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-7-13(17-3)11(8-12(10)14)9-16(2)6-4-5-15/h7-8H,4,6,9H2,1-3H3.
What are the key properties of 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile?
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile has a molecular weight of 252.74 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile is sourced from PubChem (CID 115230970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).