5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine

C13H12BrN3O2 — CID 94190114

IUPAC5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1ncc(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H12BrN3O2/c1-9(10-5-3-2-4-6-10)16-13-12(17(18)19)7-11(14)8-15-13/h2-9H,1H3,(H,15,16)/t9-/m0/s1
InChIKeyAQJCSYPKGYPFOF-VIFPVBQESA-N
MW322.16 g/mol
LogP3.93
Rot. Bonds4

About 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine

5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 94190114) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID94190114
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1ncc(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H12BrN3O2/c1-9(10-5-3-2-4-6-10)16-13-12(17(18)19)7-11(14)8-15-13/h2-9H,1H3,(H,15,16)/t9-/m0/s1
InChIKeyAQJCSYPKGYPFOF-VIFPVBQESA-N
XLogP3.93
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 ≤ 53.93
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-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
5-bromo-3-nitro-N-(2-propan-2-ylphenyl)pyridin-2-amine
CID 63462837
5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
CID 63463823
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 94190114) is 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine is C[C@H](Nc1ncc(Br)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is AQJCSYPKGYPFOF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9(10-5-3-2-4-6-10)16-13-12(17(18)19)7-11(14)8-15-13/h2-9H,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine?
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 322.16 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 94190114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).