(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine

C14H14BrN3O2 — CID 81405020

IUPAC(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1ccc([N+](=O)[O-])cc1Br)c1cccnc1
InChIInChI=1S/C14H14BrN3O2/c1-10(11-3-2-6-16-8-11)17-9-12-4-5-13(18(19)20)7-14(12)15/h2-8,10,17H,9H2,1H3/t10-/m0/s1
InChIKeyAKQUAEIHKVOHPN-JTQLQIEISA-N
MW336.19 g/mol
LogP3.60
Rot. Bonds5

About (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine

(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 81405020) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
PubChem CID81405020
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1ccc([N+](=O)[O-])cc1Br)c1cccnc1
InChIInChI=1S/C14H14BrN3O2/c1-10(11-3-2-6-16-8-11)17-9-12-4-5-13(18(19)20)7-14(12)15/h2-8,10,17H,9H2,1H3/t10-/m0/s1
InChIKeyAKQUAEIHKVOHPN-JTQLQIEISA-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 (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-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

3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
CID 124508261
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60942332
1-(4-nitrophenyl)-2-(1-pyridin-3-ylethylamino)ethanol
CID 78956198
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43181736
3-[(2-bromo-4-nitrophenyl)methoxy]pyridine
CID 112558785
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
(1R)-N-[(5-bromoquinolin-8-yl)methyl]-1-pyridin-3-ylethanamine
CID 103940764
N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975
2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
CID 61464382
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine (CID 81405020) is (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine is C[C@H](NCc1ccc([N+](=O)[O-])cc1Br)c1cccnc1.
What is the InChIKey of (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is AKQUAEIHKVOHPN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-10(11-3-2-6-16-8-11)17-9-12-4-5-13(18(19)20)7-14(12)15/h2-8,10,17H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-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 (1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 81405020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).