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

C15H21N3O2 — CID 63077089

IUPACN-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCc1c(NC2CCN3CCCCC23)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-11-12(5-4-7-14(11)18(19)20)16-13-8-10-17-9-3-2-6-15(13)17/h4-5,7,13,15-16H,2-3,6,8-10H2,1H3
InChIKeyNSVFIXBZLNPJMX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.94
Rot. Bonds3

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

N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 63077089) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID63077089
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESCc1c(NC2CCN3CCCCC23)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-11-12(5-4-7-14(11)18(19)20)16-13-8-10-17-9-3-2-6-15(13)17/h4-5,7,13,15-16H,2-3,6,8-10H2,1H3
InChIKeyNSVFIXBZLNPJMX-UHFFFAOYSA-N
XLogP2.94
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.94
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-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine with MolForge

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Related Compounds

1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
1,3-dimethyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114504833
N-(2-ethylcyclohexyl)-2-methyl-3-nitroaniline
CID 63541805
N-(3-bromo-2-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103892794
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
CID 100850407
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate
CID 141172781
2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline
CID 43719610
6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
CID 79825880
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500258

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 63077089) is N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is Cc1c(NC2CCN3CCCCC23)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is NSVFIXBZLNPJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11-12(5-4-7-14(11)18(19)20)16-13-8-10-17-9-3-2-6-15(13)17/h4-5,7,13,15-16H,2-3,6,8-10H2,1H3.
What are the key properties of N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 63077089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).