N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

C15H20BrN3O2 — CID 103269399

IUPACN-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCc1cc(NC2CCN3CCCC3C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O2/c1-10-7-14(13(16)9-15(10)19(20)21)17-11-4-6-18-5-2-3-12(18)8-11/h7,9,11-12,17H,2-6,8H2,1H3
InChIKeyNOFRWKGIONMRDO-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.70
Rot. Bonds3

About N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (PubChem CID 103269399) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.

Molecular Properties

Compound NameN-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
PubChem CID103269399
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCc1cc(NC2CCN3CCCC3C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O2/c1-10-7-14(13(16)9-15(10)19(20)21)17-11-4-6-18-5-2-3-12(18)8-11/h7,9,11-12,17H,2-6,8H2,1H3
InChIKeyNOFRWKGIONMRDO-UHFFFAOYSA-N
XLogP3.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.70
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'}

Analyze N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine with MolForge

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Related Compounds

N-(3-methyl-5-nitro-2-pyridinyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 78951023
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
N-(3-cyclopropylcyclohexyl)-2,5-dimethyl-4-nitroaniline
CID 103145183
N-(2,5-dimethyl-4-nitrophenyl)-1-methylazepan-4-amine
CID 103144841
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
N-(3-bromo-5-methylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 104938392
N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine
CID 104757350
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine
CID 69172996
[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol
CID 106362293

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The IUPAC name of N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (CID 103269399) is N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.
What is the SMILES notation for N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The canonical SMILES for N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is Cc1cc(NC2CCN3CCCC3C2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The InChIKey is NOFRWKGIONMRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-10-7-14(13(16)9-15(10)19(20)21)17-11-4-6-18-5-2-3-12(18)8-11/h7,9,11-12,17H,2-6,8H2,1H3.
What are the key properties of N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine has a molecular weight of 354.25 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is sourced from PubChem (CID 103269399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).