4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile

C15H22N2O — CID 66242621

IUPAC4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
SMILESCOc1ccc(C(C)NCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(17-10-9-15(2,3)11-16)13-5-7-14(18-4)8-6-13/h5-8,12,17H,9-10H2,1-4H3
InChIKeyMUVKYCVOLZQEOV-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.29
Rot. Bonds6

About 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile

4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile (PubChem CID 66242621) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
PubChem CID66242621
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
SMILESCOc1ccc(C(C)NCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O/c1-12(17-10-9-15(2,3)11-16)13-5-7-14(18-4)8-6-13/h5-8,12,17H,9-10H2,1-4H3
InChIKeyMUVKYCVOLZQEOV-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209430
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 81370404
N-[(1R)-1-(4-methoxyphenyl)ethyl]but-3-en-1-amine
CID 71661481
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile (CID 66242621) is 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile is COc1ccc(C(C)NCCC(C)(C)C#N)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile?
The InChIKey is MUVKYCVOLZQEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(17-10-9-15(2,3)11-16)13-5-7-14(18-4)8-6-13/h5-8,12,17H,9-10H2,1-4H3.
What are the key properties of 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile?
4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66242621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).