4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile

C15H14BrN3 — CID 107281172

IUPAC4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile
SMILESCc1c(N)cccc1CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H14BrN3/c1-10-12(3-2-4-15(10)18)9-19-13-6-5-11(8-17)14(16)7-13/h2-7,19H,9,18H2,1H3
InChIKeyIWZZQNNTTPJXMY-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.82
Rot. Bonds3

About 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile

4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile (PubChem CID 107281172) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile
PubChem CID107281172
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile
SMILESCc1c(N)cccc1CNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H14BrN3/c1-10-12(3-2-4-15(10)18)9-19-13-6-5-11(8-17)14(16)7-13/h2-7,19H,9,18H2,1H3
InChIKeyIWZZQNNTTPJXMY-UHFFFAOYSA-N
XLogP3.82
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.82
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

2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
2-bromo-4-[(2-fluorophenyl)methylamino]benzonitrile
CID 107275835
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
CID 107275599
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
2-bromo-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 107276326
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107276357
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile?
The IUPAC name of 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile (CID 107281172) is 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile?
The canonical SMILES for 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile is Cc1c(N)cccc1CNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile?
The InChIKey is IWZZQNNTTPJXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-10-12(3-2-4-15(10)18)9-19-13-6-5-11(8-17)14(16)7-13/h2-7,19H,9,18H2,1H3.
What are the key properties of 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile?
4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile has a molecular weight of 316.20 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile is sourced from PubChem (CID 107281172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).