2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile

C12H15FN2O — CID 82080227

IUPAC2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile
SMILESCOc1ccc(CCC(C)(N)C#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-12(15,8-14)6-5-9-3-4-11(16-2)10(13)7-9/h3-4,7H,5-6,15H2,1-2H3
InChIKeyYJUMZKOVAQHGKN-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.01
Rot. Bonds4

About 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile

2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile (PubChem CID 82080227) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile
PubChem CID82080227
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile
SMILESCOc1ccc(CCC(C)(N)C#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-12(15,8-14)6-5-9-3-4-11(16-2)10(13)7-9/h3-4,7H,5-6,15H2,1-2H3
InChIKeyYJUMZKOVAQHGKN-UHFFFAOYSA-N
XLogP2.01
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluoro-4-methoxyphenyl)-4-methoxy-2-methylbutan-2-amine
CID 62620543
1-(3-fluoro-4-methoxyphenyl)-3-methoxy-2-methylpropan-2-amine
CID 62622774
1-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136244
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
2-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylpentanamide
CID 119774865
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
4-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252741
1-[(3-fluoro-4-methoxyphenyl)methoxy]-2-methylbutan-2-amine
CID 64572108
4-(3-fluoro-4-methoxyphenyl)-N,N-dimethylbutan-1-amine
CID 155593714

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile?
The IUPAC name of 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile (CID 82080227) is 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile is COc1ccc(CCC(C)(N)C#N)cc1F.
What is the InChIKey of 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile?
The InChIKey is YJUMZKOVAQHGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-12(15,8-14)6-5-9-3-4-11(16-2)10(13)7-9/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile?
2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-fluoro-4-methoxyphenyl)-2-methylbutanenitrile is sourced from PubChem (CID 82080227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).