5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine

C14H14BrN3O3 — CID 103768218

IUPAC5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCOc1cccc(CCNc2ncc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O3/c1-21-12-4-2-3-10(7-12)5-6-16-14-13(18(19)20)8-11(15)9-17-14/h2-4,7-9H,5-6H2,1H3,(H,16,17)
InChIKeyQSRZRSUPGUTIRU-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.42
Rot. Bonds6

About 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine

5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine (PubChem CID 103768218) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
PubChem CID103768218
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCOc1cccc(CCNc2ncc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O3/c1-21-12-4-2-3-10(7-12)5-6-16-14-13(18(19)20)8-11(15)9-17-14/h2-4,7-9H,5-6H2,1H3,(H,16,17)
InChIKeyQSRZRSUPGUTIRU-UHFFFAOYSA-N
XLogP3.42
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
5-bromo-N-[(3-methoxyphenyl)-[(4-methoxyphenyl)methoxy]methyl]-3-nitropyridin-2-amine
CID 150270787
5-bromo-N-(4-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375081
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
CID 71969227
5-chloro-3-fluoro-N-[2-(3-methoxyphenyl)ethyl]pyridin-2-amine
CID 103738561
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
5-methoxy-N-[2-(3-methoxyphenyl)ethyl]pyridin-2-amine
CID 104861065

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine (CID 103768218) is 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine is COc1cccc(CCNc2ncc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is QSRZRSUPGUTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-21-12-4-2-3-10(7-12)5-6-16-14-13(18(19)20)8-11(15)9-17-14/h2-4,7-9H,5-6H2,1H3,(H,16,17).
What are the key properties of 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine?
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 352.19 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 103768218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).