2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile

C17H19N3 — CID 104716362

IUPAC2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile
SMILESCN(CCCc1ccccc1)c1cccc(C#N)c1N
InChIInChI=1S/C17H19N3/c1-20(12-6-9-14-7-3-2-4-8-14)16-11-5-10-15(13-18)17(16)19/h2-5,7-8,10-11H,6,9,12,19H2,1H3
InChIKeyRVCQGLWCOMLFCO-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.21
Rot. Bonds5

About 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile

2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile (PubChem CID 104716362) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile
PubChem CID104716362
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile
SMILESCN(CCCc1ccccc1)c1cccc(C#N)c1N
InChIInChI=1S/C17H19N3/c1-20(12-6-9-14-7-3-2-4-8-14)16-11-5-10-15(13-18)17(16)19/h2-5,7-8,10-11H,6,9,12,19H2,1H3
InChIKeyRVCQGLWCOMLFCO-UHFFFAOYSA-N
XLogP3.21
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.21
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

2-amino-3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 104716421
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
3-chloro-1-N-methyl-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 113458658
2-(aminomethyl)-3-fluoro-N-methyl-N-(3-phenylpropyl)aniline
CID 79515815
3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608
2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 104716427
2-[9-bromononyl(methyl)amino]benzonitrile
CID 105343840
4-N-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 28894846
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
4-chloro-2-N-methyl-2-N-(3-phenylpropyl)benzene-1,2-diamine
CID 115468658
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
CID 114333894

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile (CID 104716362) is 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile is CN(CCCc1ccccc1)c1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile?
The InChIKey is RVCQGLWCOMLFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-20(12-6-9-14-7-3-2-4-8-14)16-11-5-10-15(13-18)17(16)19/h2-5,7-8,10-11H,6,9,12,19H2,1H3.
What are the key properties of 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile?
2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl(3-phenylpropyl)amino]benzonitrile is sourced from PubChem (CID 104716362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).