2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile

C16H17N3O — CID 104716427

IUPAC2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2cccc(C#N)c2N)cc1
InChIInChI=1S/C16H17N3O/c1-19(11-12-6-8-14(20-2)9-7-12)15-5-3-4-13(10-17)16(15)18/h3-9H,11,18H2,1-2H3
InChIKeyZEZWFFMUZQMTDX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds4

About 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile

2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile (PubChem CID 104716427) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
PubChem CID104716427
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2cccc(C#N)c2N)cc1
InChIInChI=1S/C16H17N3O/c1-19(11-12-6-8-14(20-2)9-7-12)15-5-3-4-13(10-17)16(15)18/h3-9H,11,18H2,1-2H3
InChIKeyZEZWFFMUZQMTDX-UHFFFAOYSA-N
XLogP2.79
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 104716421
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile
CID 104716362
2-amino-3-(4-methoxyanilino)benzonitrile
CID 104716194
2-N-[(4-methoxyphenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 115550202
2-(bromomethyl)-3-chloro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081024
2-(1-aminopropyl)-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 115994942
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
2-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43420438

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile (CID 104716427) is 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile is COc1ccc(CN(C)c2cccc(C#N)c2N)cc1.
What is the InChIKey of 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
The InChIKey is ZEZWFFMUZQMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19(11-12-6-8-14(20-2)9-7-12)15-5-3-4-13(10-17)16(15)18/h3-9H,11,18H2,1-2H3.
What are the key properties of 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 104716427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).