3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine

C15H16BrN3O4 — CID 71908121

IUPAC3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine
SMILESCOc1ccc(CCNc2c(Br)cncc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16BrN3O4/c1-22-13-4-3-10(7-14(13)23-2)5-6-18-15-11(16)8-17-9-12(15)19(20)21/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyHUNQBQDVMLPMRW-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.42
Rot. Bonds7

About 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine

3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine (PubChem CID 71908121) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine
PubChem CID71908121
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine
SMILESCOc1ccc(CCNc2c(Br)cncc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16BrN3O4/c1-22-13-4-3-10(7-14(13)23-2)5-6-18-15-11(16)8-17-9-12(15)19(20)21/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyHUNQBQDVMLPMRW-UHFFFAOYSA-N
XLogP3.42
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
CID 63874532
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-methylpyridine-3,5-diamine
CID 104532597
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyridin-2-amine
CID 105366661
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106253550
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
CID 68917842
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478338

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine (CID 71908121) is 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine is COc1ccc(CCNc2c(Br)cncc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine?
The InChIKey is HUNQBQDVMLPMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-22-13-4-3-10(7-14(13)23-2)5-6-18-15-11(16)8-17-9-12(15)19(20)21/h3-4,7-9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine?
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine has a molecular weight of 382.21 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 71908121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).