2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile

C14H12BrN3 — CID 114906877

IUPAC2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ccccc1N
InChIInChI=1S/C14H12BrN3/c15-12-6-5-10(8-16)14(7-12)18-9-11-3-1-2-4-13(11)17/h1-7,18H,9,17H2
InChIKeyQCDOHPIGUQYRRE-UHFFFAOYSA-N
MW302.18 g/mol
LogP3.52
Rot. Bonds3

About 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile

2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile (PubChem CID 114906877) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
PubChem CID114906877
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ccccc1N
InChIInChI=1S/C14H12BrN3/c15-12-6-5-10(8-16)14(7-12)18-9-11-3-1-2-4-13(11)17/h1-7,18H,9,17H2
InChIKeyQCDOHPIGUQYRRE-UHFFFAOYSA-N
XLogP3.52
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
4-bromo-2-(quinolin-8-ylmethylamino)benzonitrile
CID 114902063
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
CID 114905636
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
4-bromo-2-[(2-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114905243
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
4-bromo-2-(2,3-dihydro-1H-indol-7-ylmethylamino)benzonitrile
CID 107797533
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile?
The IUPAC name of 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile (CID 114906877) is 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile?
The canonical SMILES for 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile is N#Cc1ccc(Br)cc1NCc1ccccc1N.
What is the InChIKey of 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile?
The InChIKey is QCDOHPIGUQYRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c15-12-6-5-10(8-16)14(7-12)18-9-11-3-1-2-4-13(11)17/h1-7,18H,9,17H2.
What are the key properties of 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile?
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile has a molecular weight of 302.18 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile is sourced from PubChem (CID 114906877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).