4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile

C16H24N2O — CID 115232083

IUPAC4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile
SMILESCOc1c(C)cc(CCN(C)CCCC#N)cc1C
InChIInChI=1S/C16H24N2O/c1-13-11-15(12-14(2)16(13)19-4)7-10-18(3)9-6-5-8-17/h11-12H,5-7,9-10H2,1-4H3
InChIKeyNNWHSWIZEVZPSO-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.09
Rot. Bonds7

About 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile

4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile (PubChem CID 115232083) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile
PubChem CID115232083
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile
SMILESCOc1c(C)cc(CCN(C)CCCC#N)cc1C
InChIInChI=1S/C16H24N2O/c1-13-11-15(12-14(2)16(13)19-4)7-10-18(3)9-6-5-8-17/h11-12H,5-7,9-10H2,1-4H3
InChIKeyNNWHSWIZEVZPSO-UHFFFAOYSA-N
XLogP3.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231823
2-amino-3-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]propan-1-ol
CID 115120992
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
CID 115232074
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231844
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile
CID 115232077
3-[2-(2-methoxy-4,5-dimethylphenyl)ethyl-methylamino]propanenitrile
CID 115231209
3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile
CID 115230771
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
4-(2-methoxy-N,4,6-trimethylanilino)butanenitrile
CID 115231605
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile?
The IUPAC name of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile (CID 115232083) is 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile?
The canonical SMILES for 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile is COc1c(C)cc(CCN(C)CCCC#N)cc1C.
What is the InChIKey of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile?
The InChIKey is NNWHSWIZEVZPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-11-15(12-14(2)16(13)19-4)7-10-18(3)9-6-5-8-17/h11-12H,5-7,9-10H2,1-4H3.
What are the key properties of 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile?
4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile is sourced from PubChem (CID 115232083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).