3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile

C17H18N2O — CID 107466700

IUPAC3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)Cc1ccccc1
InChIInChI=1S/C17H18N2O/c1-13(11-14-7-4-3-5-8-14)19-17-15(12-18)9-6-10-16(17)20-2/h3-10,13,19H,11H2,1-2H3
InChIKeyXDLYMKRLELMJNX-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.61
Rot. Bonds5

About 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile

3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile (PubChem CID 107466700) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
PubChem CID107466700
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
SMILESCOc1cccc(C#N)c1NC(C)Cc1ccccc1
InChIInChI=1S/C17H18N2O/c1-13(11-14-7-4-3-5-8-14)19-17-15(12-18)9-6-10-16(17)20-2/h3-10,13,19H,11H2,1-2H3
InChIKeyXDLYMKRLELMJNX-UHFFFAOYSA-N
XLogP3.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile
CID 133498329
3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 107466869
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386
2-(2-cyano-6-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 107467514
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
2-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 60966388
N-(2-cyano-6-methoxyphenyl)propane-2-sulfonamide
CID 107468255

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile?
The IUPAC name of 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile (CID 107466700) is 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile is COc1cccc(C#N)c1NC(C)Cc1ccccc1.
What is the InChIKey of 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile?
The InChIKey is XDLYMKRLELMJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13(11-14-7-4-3-5-8-14)19-17-15(12-18)9-6-10-16(17)20-2/h3-10,13,19H,11H2,1-2H3.
What are the key properties of 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile?
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107466700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).