3-(2-methoxyanilino)-3-phenylpropanenitrile

C16H16N2O — CID 62778351

IUPAC3-(2-methoxyanilino)-3-phenylpropanenitrile
SMILESCOc1ccccc1NC(CC#N)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-19-16-10-6-5-9-15(16)18-14(11-12-17)13-7-3-2-4-8-13/h2-10,14,18H,11H2,1H3
InChIKeyDHFLAALHEJZKRB-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.76
Rot. Bonds5

About 3-(2-methoxyanilino)-3-phenylpropanenitrile

3-(2-methoxyanilino)-3-phenylpropanenitrile (PubChem CID 62778351) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-(2-methoxyanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-methoxyanilino)-3-phenylpropanenitrile
PubChem CID62778351
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-(2-methoxyanilino)-3-phenylpropanenitrile
SMILESCOc1ccccc1NC(CC#N)c1ccccc1
InChIInChI=1S/C16H16N2O/c1-19-16-10-6-5-9-15(16)18-14(11-12-17)13-7-3-2-4-8-13/h2-10,14,18H,11H2,1H3
InChIKeyDHFLAALHEJZKRB-UHFFFAOYSA-N
XLogP3.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxyanilino)-3-phenylpropanenitrile
CID 62778692
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
CID 62780374
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
CID 82867525
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
CID 62780205
2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline
CID 172645714
3-(2-methoxyethoxyamino)-3-phenylpropanenitrile
CID 82722769
3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
CID 79769594
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
2-methoxy-N-[(E)-1-phenyl-4-triphenylsilylbut-3-enyl]aniline
CID 162410968

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(2-methoxyanilino)-3-phenylpropanenitrile (CID 62778351) is 3-(2-methoxyanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2-methoxyanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(2-methoxyanilino)-3-phenylpropanenitrile is COc1ccccc1NC(CC#N)c1ccccc1.
What is the InChIKey of 3-(2-methoxyanilino)-3-phenylpropanenitrile?
The InChIKey is DHFLAALHEJZKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-19-16-10-6-5-9-15(16)18-14(11-12-17)13-7-3-2-4-8-13/h2-10,14,18H,11H2,1H3.
What are the key properties of 3-(2-methoxyanilino)-3-phenylpropanenitrile?
3-(2-methoxyanilino)-3-phenylpropanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 62778351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).