3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile

C13H18N2O — CID 62646735

IUPAC3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(CNCC(C)C#N)cc1C
InChIInChI=1S/C13H18N2O/c1-10(7-14)8-15-9-12-4-5-13(16-3)11(2)6-12/h4-6,10,15H,8-9H2,1-3H3
InChIKeyNHLQCVLVUVVZGA-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.25
Rot. Bonds5

About 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile

3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile (PubChem CID 62646735) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
PubChem CID62646735
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(CNCC(C)C#N)cc1C
InChIInChI=1S/C13H18N2O/c1-10(7-14)8-15-9-12-4-5-13(16-3)11(2)6-12/h4-6,10,15H,8-9H2,1-3H3
InChIKeyNHLQCVLVUVVZGA-UHFFFAOYSA-N
XLogP2.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084850
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62691785
3-ethyl-1-N-[(4-methoxy-3-methylphenyl)methyl]-2-N,2-N-dimethylpentane-1,2-diamine
CID 43434722
3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 43242740
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
CID 115253119
N-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 60961619
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile
CID 62646901
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
(4-methoxy-3-methylphenyl)methylhydrazine
CID 53404033
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247961
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile (CID 62646735) is 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile is COc1ccc(CNCC(C)C#N)cc1C.
What is the InChIKey of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile?
The InChIKey is NHLQCVLVUVVZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(7-14)8-15-9-12-4-5-13(16-3)11(2)6-12/h4-6,10,15H,8-9H2,1-3H3.
What are the key properties of 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile?
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62646735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).