(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

C14H14BrN3O2 — CID 103350968

IUPAC(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@@H](NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C14H14BrN3O2/c1-10(14-4-2-3-5-16-14)17-9-11-6-12(15)8-13(7-11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m1/s1
InChIKeyQMWPOUZQOMOXLO-SNVBAGLBSA-N
MW336.19 g/mol
LogP3.60
Rot. Bonds5

About (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 103350968) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
PubChem CID103350968
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@@H](NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C14H14BrN3O2/c1-10(14-4-2-3-5-16-14)17-9-11-6-12(15)8-13(7-11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m1/s1
InChIKeyQMWPOUZQOMOXLO-SNVBAGLBSA-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'}

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Related Compounds

(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 106388221
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 103350635

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (CID 103350968) is (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is C[C@@H](NCc1cc(Br)cc([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is QMWPOUZQOMOXLO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-10(14-4-2-3-5-16-14)17-9-11-6-12(15)8-13(7-11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-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 (1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 103350968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).