2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile

C13H18N2O — CID 115129500

IUPAC2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCOc1cccc(CN(C)C(C)(C)C#N)c1
InChIInChI=1S/C13H18N2O/c1-13(2,10-14)15(3)9-11-6-5-7-12(8-11)16-4/h5-8H,9H2,1-4H3
InChIKeyVLBNQPKEBKPISJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.43
Rot. Bonds4

About 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile

2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 115129500) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID115129500
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCOc1cccc(CN(C)C(C)(C)C#N)c1
InChIInChI=1S/C13H18N2O/c1-13(2,10-14)15(3)9-11-6-5-7-12(8-11)16-4/h5-8H,9H2,1-4H3
InChIKeyVLBNQPKEBKPISJ-UHFFFAOYSA-N
XLogP2.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65378065
2-(dimethylamino)-3-(3-methoxyphenyl)propanenitrile
CID 82076974
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-2-propylpentane-1,2-diamine
CID 61420226
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129671
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
4-(3-methoxy-N-methylanilino)-2,2-dimethylbutanenitrile
CID 65251156
N-[(2-deuterio-3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 101056991
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129677
2-bromo-6-[(3-methoxyphenyl)methyl-methylamino]benzonitrile
CID 114880703

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile (CID 115129500) is 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile is COc1cccc(CN(C)C(C)(C)C#N)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is VLBNQPKEBKPISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2,10-14)15(3)9-11-6-5-7-12(8-11)16-4/h5-8H,9H2,1-4H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).