N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine

C13H13BrN4O2 — CID 116650532

IUPACN-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
SMILESCC(Nc1ncc(Br)cc1[N+](=O)[O-])c1ccc(N)cc1
InChIInChI=1S/C13H13BrN4O2/c1-8(9-2-4-11(15)5-3-9)17-13-12(18(19)20)6-10(14)7-16-13/h2-8H,15H2,1H3,(H,16,17)
InChIKeySSMWVBJKPAESRF-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.51
Rot. Bonds4

About N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine

N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine (PubChem CID 116650532) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
PubChem CID116650532
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
SMILESCC(Nc1ncc(Br)cc1[N+](=O)[O-])c1ccc(N)cc1
InChIInChI=1S/C13H13BrN4O2/c1-8(9-2-4-11(15)5-3-9)17-13-12(18(19)20)6-10(14)7-16-13/h2-8H,15H2,1H3,(H,16,17)
InChIKeySSMWVBJKPAESRF-UHFFFAOYSA-N
XLogP3.51
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 116650589
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431
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
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine (CID 116650532) is N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine is CC(Nc1ncc(Br)cc1[N+](=O)[O-])c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine?
The InChIKey is SSMWVBJKPAESRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8(9-2-4-11(15)5-3-9)17-13-12(18(19)20)6-10(14)7-16-13/h2-8H,15H2,1H3,(H,16,17).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine?
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine has a molecular weight of 337.18 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine is sourced from PubChem (CID 116650532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).