2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile

C15H14BrN3 — CID 103111157

IUPAC2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
SMILESCc1c(N)cccc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C15H14BrN3/c1-10-11(3-2-4-14(10)18)9-19-15-6-5-13(16)7-12(15)8-17/h2-7,19H,9,18H2,1H3
InChIKeyXRBKDYKYWCHABR-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.82
Rot. Bonds3

About 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile

2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile (PubChem CID 103111157) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
PubChem CID103111157
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
SMILESCc1c(N)cccc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C15H14BrN3/c1-10-11(3-2-4-14(10)18)9-19-15-6-5-13(16)7-12(15)8-17/h2-7,19H,9,18H2,1H3
InChIKeyXRBKDYKYWCHABR-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

5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile
CID 107281172
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
2-(1,3-benzodioxol-4-ylmethylamino)-5-bromobenzonitrile
CID 82708415
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
CID 114480636
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
CID 78994094
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile?
The IUPAC name of 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile (CID 103111157) is 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile is Cc1c(N)cccc1CNc1ccc(Br)cc1C#N.
What is the InChIKey of 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile?
The InChIKey is XRBKDYKYWCHABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-10-11(3-2-4-14(10)18)9-19-15-6-5-13(16)7-12(15)8-17/h2-7,19H,9,18H2,1H3.
What are the key properties of 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile?
2-[(3-amino-2-methylphenyl)methylamino]-5-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 2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile is sourced from PubChem (CID 103111157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).