2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine

C13H13BrN4O2 — CID 80802122

IUPAC2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCC(Nc1nc(N)ccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4O2/c1-8(9-2-4-10(14)5-3-9)16-13-11(18(19)20)6-7-12(15)17-13/h2-8H,1H3,(H3,15,16,17)
InChIKeyWNGMZAUDHLYVQX-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.51
Rot. Bonds4

About 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine

2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 80802122) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID80802122
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCC(Nc1nc(N)ccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4O2/c1-8(9-2-4-10(14)5-3-9)16-13-11(18(19)20)6-7-12(15)17-13/h2-8H,1H3,(H3,15,16,17)
InChIKeyWNGMZAUDHLYVQX-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
2-N-[1-(3-chlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802264
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
2-N-[1-(2,4-dichlorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80749841
6-[1-(4-bromophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471465
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80800240
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 116650589
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine
CID 81289863

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine (CID 80802122) is 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine is CC(Nc1nc(N)ccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is WNGMZAUDHLYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8(9-2-4-10(14)5-3-9)16-13-11(18(19)20)6-7-12(15)17-13/h2-8H,1H3,(H3,15,16,17).
What are the key properties of 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine?
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine 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 2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80802122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).