5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine

C15H16BrN3O4 — CID 142291935

IUPAC5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
SMILESCCOc1cc(CNc2ncc(Br)cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H16BrN3O4/c1-3-23-14-6-10(4-5-13(14)22-2)8-17-15-12(19(20)21)7-11(16)9-18-15/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyBDNBLULHYQFZDD-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.77
Rot. Bonds7

About 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine

5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine (PubChem CID 142291935) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
PubChem CID142291935
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
SMILESCCOc1cc(CNc2ncc(Br)cc2[N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H16BrN3O4/c1-3-23-14-6-10(4-5-13(14)22-2)8-17-15-12(19(20)21)7-11(16)9-18-15/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyBDNBLULHYQFZDD-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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

5-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpyridin-2-amine
CID 133373882
5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
5-bromo-2-(4-ethyl-2-methoxyphenoxy)-3-nitropyridine
CID 107667629
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
5-bromo-N-(2-methoxyphenyl)-3-nitropyridin-2-amine
CID 61375655
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,6-dimethylpyrazin-2-amine
CID 133471195
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103768218
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
CID 157388775
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine (CID 142291935) is 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine is CCOc1cc(CNc2ncc(Br)cc2[N+](=O)[O-])ccc1OC.
What is the InChIKey of 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
The InChIKey is BDNBLULHYQFZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-3-23-14-6-10(4-5-13(14)22-2)8-17-15-12(19(20)21)7-11(16)9-18-15/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine?
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine has a molecular weight of 382.21 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 142291935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).