3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile

C15H14BrN3 — CID 61415342

IUPAC3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccc(Br)cc1)c1ccc(C#N)cc1N
InChIInChI=1S/C15H14BrN3/c1-19(10-11-2-5-13(16)6-3-11)15-7-4-12(9-17)8-14(15)18/h2-8H,10,18H2,1H3
InChIKeyDBPQBBNBAOQAIT-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.54
Rot. Bonds3

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

3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile (PubChem CID 61415342) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
PubChem CID61415342
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccc(Br)cc1)c1ccc(C#N)cc1N
InChIInChI=1S/C15H14BrN3/c1-19(10-11-2-5-13(16)6-3-11)15-7-4-12(9-17)8-14(15)18/h2-8H,10,18H2,1H3
InChIKeyDBPQBBNBAOQAIT-UHFFFAOYSA-N
XLogP3.54
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.54
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

3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
3-amino-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 79850532
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
CID 107933447
3-amino-4-[2-(5-bromothiophen-2-yl)ethyl-methylamino]benzonitrile
CID 115127506
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-(aminomethyl)-4-bromo-N-[(4-bromophenyl)methyl]-N-methylaniline
CID 114889527
3-amino-4-(2-bromo-N-methylanilino)benzonitrile
CID 115127445
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
CID 115127301

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile (CID 61415342) is 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile is CN(Cc1ccc(Br)cc1)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile?
The InChIKey is DBPQBBNBAOQAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-19(10-11-2-5-13(16)6-3-11)15-7-4-12(9-17)8-14(15)18/h2-8H,10,18H2,1H3.
What are the key properties of 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile?
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 61415342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).