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

C13H14BrN3O — CID 144790144

IUPAC4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
SMILESCONc1ccc(Br)cc1NCc1ccccn1
InChIInChI=1S/C13H14BrN3O/c1-18-17-12-6-5-10(14)8-13(12)16-9-11-4-2-3-7-15-11/h2-8,16-17H,9H2,1H3
InChIKeyLVCWNFNSUCIXRH-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.43
Rot. Bonds5

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

4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine (PubChem CID 144790144) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
PubChem CID144790144
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
SMILESCONc1ccc(Br)cc1NCc1ccccn1
InChIInChI=1S/C13H14BrN3O/c1-18-17-12-6-5-10(14)8-13(12)16-9-11-4-2-3-7-15-11/h2-8,16-17H,9H2,1H3
InChIKeyLVCWNFNSUCIXRH-UHFFFAOYSA-N
XLogP3.43
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-1-N-methoxy-2-N-(pyridin-2-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

2,5-dibromo-N-(pyridin-2-ylmethyl)aniline
CID 43736724
5-bromo-2-chloro-N-(pyridin-2-ylmethyl)aniline
CID 62913558
2,4-dibromo-N-(2-pyridin-2-ylethyl)aniline
CID 54952691
5-methoxy-2-(pyridin-2-ylmethylamino)benzaldehyde
CID 152554921
methyl 5-methyl-2-(pyridin-2-ylmethylamino)benzoate
CID 43679207
6-bromo-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 21002502
4-ethoxy-2-methyl-N-(pyridin-2-ylmethyl)aniline
CID 54865375
3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 82804317
[2-(pyridin-2-ylmethylamino)phenyl]methanol
CID 43743203
2-(5-bromo-2-methylphenoxy)-N-(pyridin-2-ylmethyl)ethanamine
CID 107286479
6-methoxy-N-(pyridin-2-ylmethyl)quinolin-8-amine
CID 11708748
4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 65343240

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine (CID 144790144) is 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine is CONc1ccc(Br)cc1NCc1ccccn1.
What is the InChIKey of 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is LVCWNFNSUCIXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-18-17-12-6-5-10(14)8-13(12)16-9-11-4-2-3-7-15-11/h2-8,16-17H,9H2,1H3.
What are the key properties of 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 308.18 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methoxy-2-N-(pyridin-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 144790144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).