3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile

C15H22N2O — CID 115234199

IUPAC3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile
SMILESCOc1ccc(CCNCC(C)(C)C#N)cc1C
InChIInChI=1S/C15H22N2O/c1-12-9-13(5-6-14(12)18-4)7-8-17-11-15(2,3)10-16/h5-6,9,17H,7-8,11H2,1-4H3
InChIKeyQPMMYFCMCUYGLD-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.69
Rot. Bonds6

About 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile

3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile (PubChem CID 115234199) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile
PubChem CID115234199
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile
SMILESCOc1ccc(CCNCC(C)(C)C#N)cc1C
InChIInChI=1S/C15H22N2O/c1-12-9-13(5-6-14(12)18-4)7-8-17-11-15(2,3)10-16/h5-6,9,17H,7-8,11H2,1-4H3
InChIKeyQPMMYFCMCUYGLD-UHFFFAOYSA-N
XLogP2.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271
3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234230
N-(2-methoxyethyl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 64867078
2,2-dimethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanenitrile
CID 115234193
N-(hydrazinylmethyl)-2-(4-methoxy-3-methylphenyl)ethanamine
CID 115261071
1-[[2-(4-methoxy-3-methylphenyl)ethylamino]methyl]cyclopropan-1-amine
CID 115256879
2,2-dimethyl-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanenitrile
CID 115234277
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
N-ethyl-3-(4-methoxy-3-methylphenyl)propan-1-amine
CID 98014025
N-tert-butyl-5-(4-methoxy-3-methylphenyl)pentan-1-amine
CID 65305391
5-ethyl-N-[2-(4-methoxy-3-methylphenyl)ethyl]pyrimidin-2-amine
CID 59643398
N'-[2-(3,4-dimethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200140

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile (CID 115234199) is 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile is COc1ccc(CCNCC(C)(C)C#N)cc1C.
What is the InChIKey of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile?
The InChIKey is QPMMYFCMCUYGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-9-13(5-6-14(12)18-4)7-8-17-11-15(2,3)10-16/h5-6,9,17H,7-8,11H2,1-4H3.
What are the key properties of 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile?
3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile has a molecular weight of 246.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).