N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C15H21N3O2 — CID 43752333

IUPACN-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCC(NC1CCN2CCCC12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-11(12-5-2-3-6-14(12)18(19)20)16-13-8-10-17-9-4-7-15(13)17/h2-3,5-6,11,13,15-16H,4,7-10H2,1H3
InChIKeyJLEIZKFQMWLRJF-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.48
Rot. Bonds4

About N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 43752333) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID43752333
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCC(NC1CCN2CCCC12)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-11(12-5-2-3-6-14(12)18(19)20)16-13-8-10-17-9-4-7-15(13)17/h2-3,5-6,11,13,15-16H,4,7-10H2,1H3
InChIKeyJLEIZKFQMWLRJF-UHFFFAOYSA-N
XLogP2.48
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.48
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

N-[(1S)-1-(2-methylphenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853310
[2-[1-(2-nitrophenyl)ethylamino]cyclopentyl]methanol
CID 103717133
1-ethyl-N-[1-(2-nitrophenyl)ethyl]piperidin-4-amine
CID 61039638
3-[1-(2-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 43751277
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
(1S)-1-cyclopentyl-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81385572
N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 63077089
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 81345182
4-[1-(2-nitrophenyl)ethylamino]cyclohexane-1-carboxamide
CID 43748840
N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 63745980

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 43752333) is N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is CC(NC1CCN2CCCC12)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is JLEIZKFQMWLRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(12-5-2-3-6-14(12)18(19)20)16-13-8-10-17-9-4-7-15(13)17/h2-3,5-6,11,13,15-16H,4,7-10H2,1H3.
What are the key properties of N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-nitrophenyl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 43752333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).