3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile

C17H17FN2O — CID 82140996

IUPAC3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
SMILESCOc1ccc(F)cc1C(CN)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17FN2O/c1-21-17-6-5-15(18)9-16(17)14(11-20)8-12-3-2-4-13(7-12)10-19/h2-7,9,14H,8,11,20H2,1H3
InChIKeyYOOGPXVLFVNZTH-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.99
Rot. Bonds5

About 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile

3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile (PubChem CID 82140996) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
PubChem CID82140996
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
SMILESCOc1ccc(F)cc1C(CN)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17FN2O/c1-21-17-6-5-15(18)9-16(17)14(11-20)8-12-3-2-4-13(7-12)10-19/h2-7,9,14H,8,11,20H2,1H3
InChIKeyYOOGPXVLFVNZTH-UHFFFAOYSA-N
XLogP2.99
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile 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

2-(5-fluoro-2-methoxyphenyl)-3-(3-methoxyphenyl)propan-1-amine
CID 82141160
3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
CID 82140994
2-(5-fluoro-2-methoxyphenyl)-3-(4-methylphenyl)propan-1-amine
CID 82139339
3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
CID 82140987
3-(2,3-diethoxyphenyl)-2-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 112538999
3-(3-amino-2-phenylpropyl)benzonitrile
CID 82140960
2-(5-fluoro-2-methoxyphenyl)-3-pyridin-2-ylpropan-1-amine
CID 83974822
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
2-(3-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)propan-1-amine
CID 83973647
3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile
CID 82141934
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)propan-1-amine
CID 82139605
3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140951

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile?
The IUPAC name of 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile (CID 82140996) is 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile.
What is the SMILES notation for 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile?
The canonical SMILES for 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile is COc1ccc(F)cc1C(CN)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile?
The InChIKey is YOOGPXVLFVNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-21-17-6-5-15(18)9-16(17)14(11-20)8-12-3-2-4-13(7-12)10-19/h2-7,9,14H,8,11,20H2,1H3.
What are the key properties of 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile?
3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile is sourced from PubChem (CID 82140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).