3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine

C13H11BrClN3O2 — CID 104507703

IUPAC3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCc2ccc(Cl)cc2)c1Br
InChIInChI=1S/C13H11BrClN3O2/c1-8-11(18(19)20)7-17-13(12(8)14)16-6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyAIWAMGRYDUYIIP-UHFFFAOYSA-N
MW356.61 g/mol
LogP4.33
Rot. Bonds4

About 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine

3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 104507703) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID104507703
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCc2ccc(Cl)cc2)c1Br
InChIInChI=1S/C13H11BrClN3O2/c1-8-11(18(19)20)7-17-13(12(8)14)16-6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyAIWAMGRYDUYIIP-UHFFFAOYSA-N
XLogP4.33
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine 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

4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507824
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442231
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 104508079
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 104507703) is 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NCc2ccc(Cl)cc2)c1Br.
What is the InChIKey of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is AIWAMGRYDUYIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-8-11(18(19)20)7-17-13(12(8)14)16-6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 356.61 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104507703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).