N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine

C14H14BrN3O2 — CID 66280699

IUPACN-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
SMILESCc1cnc(NC(C)c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O2/c1-9-6-13(18(19)20)14(16-8-9)17-10(2)11-4-3-5-12(15)7-11/h3-8,10H,1-2H3,(H,16,17)
InChIKeyKKTKYXXLUFLFOA-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.23
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine

N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine (PubChem CID 66280699) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
PubChem CID66280699
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC NameN-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
SMILESCc1cnc(NC(C)c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O2/c1-9-6-13(18(19)20)14(16-8-9)17-10(2)11-4-3-5-12(15)7-11/h3-8,10H,1-2H3,(H,16,17)
InChIKeyKKTKYXXLUFLFOA-UHFFFAOYSA-N
XLogP4.23
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
N-[1-(2-chlorophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66279384
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
2-N-[1-(3-bromophenyl)ethyl]-3-methylpyridine-2,5-diamine
CID 62475884
(1R)-1-(3-bromophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81381241
N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
CID 43725182
5-methyl-3-nitro-N-(1-phenylpropan-2-yl)pyridin-2-amine
CID 66279610
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine (CID 66280699) is N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine is Cc1cnc(NC(C)c2cccc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine?
The InChIKey is KKTKYXXLUFLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9-6-13(18(19)20)14(16-8-9)17-10(2)11-4-3-5-12(15)7-11/h3-8,10H,1-2H3,(H,16,17).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine?
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine has a molecular weight of 336.19 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 66280699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).