2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile

C15H14BrN3 — CID 115499199

IUPAC2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccccc1Br)c1ccc(N)c(C#N)c1
InChIInChI=1S/C15H14BrN3/c1-19(10-11-4-2-3-5-14(11)16)13-6-7-15(18)12(8-13)9-17/h2-8H,10,18H2,1H3
InChIKeyWRNYIAVWFUAZDB-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.54
Rot. Bonds3

About 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile

2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile (PubChem CID 115499199) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
PubChem CID115499199
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1ccccc1Br)c1ccc(N)c(C#N)c1
InChIInChI=1S/C15H14BrN3/c1-19(10-11-4-2-3-5-14(11)16)13-6-7-15(18)12(8-13)9-17/h2-8H,10,18H2,1H3
InChIKeyWRNYIAVWFUAZDB-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

2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
CID 115499202
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939
2-amino-5-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 67884103
2-amino-5-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 113323849
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276024
4-(aminomethyl)-3-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 107274766
3-amino-6-[(2-bromophenyl)methyl-methylamino]pyridine-2-carbonitrile
CID 103467785
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
4-(aminomethyl)-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 61416417

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile (CID 115499199) is 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile is CN(Cc1ccccc1Br)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile?
The InChIKey is WRNYIAVWFUAZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-19(10-11-4-2-3-5-14(11)16)13-6-7-15(18)12(8-13)9-17/h2-8H,10,18H2,1H3.
What are the key properties of 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile?
2-amino-5-[(2-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 2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 115499199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).