N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

C13H12BrN3O2 — CID 103350535

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCc2ccncc2)c1
InChIInChI=1S/C13H12BrN3O2/c14-12-5-11(6-13(7-12)17(18)19)9-16-8-10-1-3-15-4-2-10/h1-7,16H,8-9H2
InChIKeyLGAUNHJJXGBDHU-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.04
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (PubChem CID 103350535) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
PubChem CID103350535
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCc2ccncc2)c1
InChIInChI=1S/C13H12BrN3O2/c14-12-5-11(6-13(7-12)17(18)19)9-16-8-10-1-3-15-4-2-10/h1-7,16H,8-9H2
InChIKeyLGAUNHJJXGBDHU-UHFFFAOYSA-N
XLogP3.04
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.04
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'}

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Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 103350923
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 103350731
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103351045
1-(4-bromophenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 834417
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine (CID 103350535) is N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is O=[N+]([O-])c1cc(Br)cc(CNCc2ccncc2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is LGAUNHJJXGBDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-12-5-11(6-13(7-12)17(18)19)9-16-8-10-1-3-15-4-2-10/h1-7,16H,8-9H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 322.16 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 103350535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).