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

C14H19ClN2O — CID 115129437

IUPAC2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCOc1cc(C)c(Cl)cc1CN(C)C(C)(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-10-6-13(18-5)11(7-12(10)15)8-17(4)14(2,3)9-16/h6-7H,8H2,1-5H3
InChIKeyWJOSWUCLLBWUAC-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.39
Rot. Bonds4

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

2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 115129437) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID115129437
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCOc1cc(C)c(Cl)cc1CN(C)C(C)(C)C#N
InChIInChI=1S/C14H19ClN2O/c1-10-6-13(18-5)11(7-12(10)15)8-17(4)14(2,3)9-16/h6-7H,8H2,1-5H3
InChIKeyWJOSWUCLLBWUAC-UHFFFAOYSA-N
XLogP3.39
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173174
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260949
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129695
methyl N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-N-methylcarbamate
CID 115190631
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile
CID 115129166
(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide
CID 117043361
4-(5-chloro-2-methoxy-4-methylphenyl)-2-methylbutan-2-amine
CID 82477650
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
2-methyl-2-[methyl-[(2,4,6-trimethylphenyl)methyl]amino]propanenitrile
CID 115129421

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile (CID 115129437) is 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile is COc1cc(C)c(Cl)cc1CN(C)C(C)(C)C#N.
What is the InChIKey of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is WJOSWUCLLBWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-10-6-13(18-5)11(7-12(10)15)8-17(4)14(2,3)9-16/h6-7H,8H2,1-5H3.
What are the key properties of 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile?
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).