6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine

C13H12BrN3O2 — CID 104599960

IUPAC6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine
SMILESCc1nc(Br)ccc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12BrN3O2/c1-9-12(6-7-13(14)16-9)15-8-10-2-4-11(5-3-10)17(18)19/h2-7,15H,8H2,1H3
InChIKeyXJSYBLHXTFCYND-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.67
Rot. Bonds4

About 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine

6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine (PubChem CID 104599960) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine
PubChem CID104599960
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine
SMILESCc1nc(Br)ccc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12BrN3O2/c1-9-12(6-7-13(14)16-9)15-8-10-2-4-11(5-3-10)17(18)19/h2-7,15H,8H2,1H3
InChIKeyXJSYBLHXTFCYND-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[(4-chlorophenyl)methyl]-2-methylpyridin-3-amine
CID 114050706
6-bromo-N-[[4-(dimethylamino)phenyl]methyl]-2-methylpyridin-3-amine
CID 104600047
5-bromo-6-methyl-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 103934170
6-bromo-N-[(3,4-dimethylphenyl)methyl]-2-methylpyridin-3-amine
CID 114050710
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine?
The IUPAC name of 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine (CID 104599960) is 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine.
What is the SMILES notation for 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine?
The canonical SMILES for 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine is Cc1nc(Br)ccc1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine?
The InChIKey is XJSYBLHXTFCYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-12(6-7-13(14)16-9)15-8-10-2-4-11(5-3-10)17(18)19/h2-7,15H,8H2,1H3.
What are the key properties of 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine?
6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine has a molecular weight of 322.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 104599960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).