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

C14H14BrN3O2 — CID 103350576

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H14BrN3O2/c1-10(12-2-4-16-5-3-12)17-9-11-6-13(15)8-14(7-11)18(19)20/h2-8,10,17H,9H2,1H3
InChIKeyMABRISGIEVPEMP-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.60
Rot. Bonds5

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

N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 103350576) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
PubChem CID103350576
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H14BrN3O2/c1-10(12-2-4-16-5-3-12)17-9-11-6-13(15)8-14(7-11)18(19)20/h2-8,10,17H,9H2,1H3
InChIKeyMABRISGIEVPEMP-UHFFFAOYSA-N
XLogP3.60
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.60
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 N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine 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

(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 106388221
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 103350635
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406292
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine (CID 103350576) is N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine is CC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is MABRISGIEVPEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-10(12-2-4-16-5-3-12)17-9-11-6-13(15)8-14(7-11)18(19)20/h2-8,10,17H,9H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 336.19 g/mol, XLogP of 3.60, 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-ylethanamine is sourced from PubChem (CID 103350576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).