4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine

C12H12BrN3 — CID 43115534

IUPAC4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C12H12BrN3/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2
InChIKeyUYSPRHQRUUDFFP-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.04
Rot. Bonds3

About 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine

4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine (PubChem CID 43115534) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
PubChem CID43115534
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C12H12BrN3/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2
InChIKeyUYSPRHQRUUDFFP-UHFFFAOYSA-N
XLogP3.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
5-bromo-2-(pyridin-3-ylmethylsulfinyl)aniline
CID 81184377
5-bromo-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 63873980
3-bromo-2-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine
CID 79531942
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)aniline
CID 104938265
4-bromo-2-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169012
2-N-(4-bromo-2-methylphenyl)-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919532
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine (CID 43115534) is 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine is Nc1cc(Br)ccc1NCc1cccnc1.
What is the InChIKey of 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is UYSPRHQRUUDFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2.
What are the key properties of 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 278.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 43115534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).