5-amino-2-(3-methoxyphenyl)benzonitrile

C14H12N2O — CID 171663277

IUPAC5-amino-2-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2ccc(N)cc2C#N)c1
InChIInChI=1S/C14H12N2O/c1-17-13-4-2-3-10(8-13)14-6-5-12(16)7-11(14)9-15/h2-8H,16H2,1H3
InChIKeyGKHNYCOPLUQNTC-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.82
Rot. Bonds2

About 5-amino-2-(3-methoxyphenyl)benzonitrile

5-amino-2-(3-methoxyphenyl)benzonitrile (PubChem CID 171663277) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-amino-2-(3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-methoxyphenyl)benzonitrile
PubChem CID171663277
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name5-amino-2-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2ccc(N)cc2C#N)c1
InChIInChI=1S/C14H12N2O/c1-17-13-4-2-3-10(8-13)14-6-5-12(16)7-11(14)9-15/h2-8H,16H2,1H3
InChIKeyGKHNYCOPLUQNTC-UHFFFAOYSA-N
XLogP2.82
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-methoxyphenyl)phenol
CID 12067776
5-amino-2-(3-methoxyphenyl)phenol;hydrochloride
CID 22023330
4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile
CID 168654720
4-fluoro-2-(3-methoxyphenyl)-5-methylbenzonitrile
CID 172914645
5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 61297850
2-(3-methoxyphenyl)-3-methylbenzonitrile
CID 172915337
4-(3-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 82114912
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
4-amino-2-(3-methoxyphenyl)benzoic acid
CID 82293595
3-(3-methoxyphenyl)benzonitrile
CID 4189594
5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
CID 107845117
1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
CID 162647609

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methoxyphenyl)benzonitrile?
The IUPAC name of 5-amino-2-(3-methoxyphenyl)benzonitrile (CID 171663277) is 5-amino-2-(3-methoxyphenyl)benzonitrile.
What is the SMILES notation for 5-amino-2-(3-methoxyphenyl)benzonitrile?
The canonical SMILES for 5-amino-2-(3-methoxyphenyl)benzonitrile is COc1cccc(-c2ccc(N)cc2C#N)c1.
What is the InChIKey of 5-amino-2-(3-methoxyphenyl)benzonitrile?
The InChIKey is GKHNYCOPLUQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-17-13-4-2-3-10(8-13)14-6-5-12(16)7-11(14)9-15/h2-8H,16H2,1H3.
What are the key properties of 5-amino-2-(3-methoxyphenyl)benzonitrile?
5-amino-2-(3-methoxyphenyl)benzonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 171663277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).