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

C14H15BrN4O2 — CID 116650589

IUPACN-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC(C)c2ccc(N)cc2)c1Br
InChIInChI=1S/C14H15BrN4O2/c1-8-12(19(20)21)7-17-14(13(8)15)18-9(2)10-3-5-11(16)6-4-10/h3-7,9H,16H2,1-2H3,(H,17,18)
InChIKeyVIBOMMFPZATJMU-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.82
Rot. Bonds4

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

N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine (PubChem CID 116650589) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
PubChem CID116650589
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC NameN-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC(C)c2ccc(N)cc2)c1Br
InChIInChI=1S/C14H15BrN4O2/c1-8-12(19(20)21)7-17-14(13(8)15)18-9(2)10-3-5-11(16)6-4-10/h3-7,9H,16H2,1-2H3,(H,17,18)
InChIKeyVIBOMMFPZATJMU-UHFFFAOYSA-N
XLogP3.82
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.82
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

N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 104507923
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine (CID 116650589) is N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NC(C)c2ccc(N)cc2)c1Br.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
The InChIKey is VIBOMMFPZATJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-8-12(19(20)21)7-17-14(13(8)15)18-9(2)10-3-5-11(16)6-4-10/h3-7,9H,16H2,1-2H3,(H,17,18).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine?
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine has a molecular weight of 351.20 g/mol, XLogP of 3.82, 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]-3-bromo-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 116650589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).