(E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile

C16H14N2O — CID 10514824

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccccc2)cc1N
InChIInChI=1S/C16H14N2O/c1-19-16-8-7-12(10-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10H,18H2,1H3/b14-9-
InChIKeyUYVUHNLOAZHOPQ-ZROIWOOFSA-N
MW250.30 g/mol
LogP3.34
Rot. Bonds3

About (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile

(E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 10514824) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID10514824
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccccc2)cc1N
InChIInChI=1S/C16H14N2O/c1-19-16-8-7-12(10-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10H,18H2,1H3/b14-9-
InChIKeyUYVUHNLOAZHOPQ-ZROIWOOFSA-N
XLogP3.34
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dianisidine
CID 8411
2-Methoxy-5-Methylaniline
CID 8445
2-(o-Tolyloxy)aniline
CID 19692
2-Benzyloxyaniline
CID 240548
4-Amino-4'-methoxystilbene
CID 5376491
2-(4-Methoxyphenoxy)-5-(trifluoromethyl)aniline
CID 2735929
Benzenamine, 4-[2-(2-methoxyphenyl)diazenyl]-2-methyl-
CID 4989294
5-Amino-2-methoxybenzonitrile
CID 4102671
2-(3-Methylphenoxy)aniline
CID 2060829
Benzonitrile, 4-(4-aminophenoxy)-
CID 167619
2-Methoxy-5-(trifluoromethyl)aniline
CID 600637
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-prop-2-enenitrile
CID 9840884

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile (CID 10514824) is (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccccc2)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is UYVUHNLOAZHOPQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H14N2O/c1-19-16-8-7-12(10-15(16)18)9-14(11-17)13-5-3-2-4-6-13/h2-10H,18H2,1H3/b14-9-.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
(E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 250.30 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methoxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 10514824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).