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

C15H21N3O2 — CID 43694227

IUPACN-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN3CCCCC23)c1
InChIInChI=1S/C15H21N3O2/c19-18(20)13-5-3-4-12(10-13)11-16-14-7-9-17-8-2-1-6-15(14)17/h3-5,10,14-16H,1-2,6-9,11H2
InChIKeySTYRGFOZNTZSDC-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds4

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

N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 43694227) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID43694227
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN3CCCCC23)c1
InChIInChI=1S/C15H21N3O2/c19-18(20)13-5-3-4-12(10-13)11-16-14-7-9-17-8-2-1-6-15(14)17/h3-5,10,14-16H,1-2,6-9,11H2
InChIKeySTYRGFOZNTZSDC-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
3-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]phenol
CID 43752315
N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 63745980
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031167
N-[(3-propoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958213
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
CID 94869816
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
2-cyclopropyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 103864594
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
CID 107880144

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 43694227) is N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is O=[N+]([O-])c1cccc(CNC2CCN3CCCCC23)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is STYRGFOZNTZSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-18(20)13-5-3-4-12(10-13)11-16-14-7-9-17-8-2-1-6-15(14)17/h3-5,10,14-16H,1-2,6-9,11H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 43694227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).