2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile

C13H18N2O — CID 115130132

IUPAC2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile
SMILESCOc1cc(C)c(CNC(C)C#N)cc1C
InChIInChI=1S/C13H18N2O/c1-9-6-13(16-4)10(2)5-12(9)8-15-11(3)7-14/h5-6,11,15H,8H2,1-4H3
InChIKeyNRMWWXXBASMWJY-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.31
Rot. Bonds4

About 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile

2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile (PubChem CID 115130132) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile
PubChem CID115130132
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile
SMILESCOc1cc(C)c(CNC(C)C#N)cc1C
InChIInChI=1S/C13H18N2O/c1-9-6-13(16-4)10(2)5-12(9)8-15-11(3)7-14/h5-6,11,15H,8H2,1-4H3
InChIKeyNRMWWXXBASMWJY-UHFFFAOYSA-N
XLogP2.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
CID 115130211
N-[(2,5-dimethoxy-4-methylphenyl)methyl]propan-2-amine
CID 95446206
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
2-(2-methoxy-4,5-dimethylanilino)propanenitrile
CID 115129852
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)methanamine
CID 871572
2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
CID 115130128
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 131938387
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
2-[2-(4-methoxy-2,5-dimethylphenyl)ethylamino]propan-1-ol
CID 112513281
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 115219916
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
CID 117044002

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile?
The IUPAC name of 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile (CID 115130132) is 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile?
The canonical SMILES for 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile is COc1cc(C)c(CNC(C)C#N)cc1C.
What is the InChIKey of 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile?
The InChIKey is NRMWWXXBASMWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-6-13(16-4)10(2)5-12(9)8-15-11(3)7-14/h5-6,11,15H,8H2,1-4H3.
What are the key properties of 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile?
2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 115130132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).