3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine

C14H20N4O2 — CID 80785942

IUPAC3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NC2CCN3CCCCC23)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O2/c15-10-7-11(9-12(8-10)18(19)20)16-13-4-6-17-5-2-1-3-14(13)17/h7-9,13-14,16H,1-6,15H2
InChIKeyOPOGGROJSRSCPC-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.22
Rot. Bonds3

About 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine

3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine (PubChem CID 80785942) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
PubChem CID80785942
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NC2CCN3CCCCC23)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O2/c15-10-7-11(9-12(8-10)18(19)20)16-13-4-6-17-5-2-1-3-14(13)17/h7-9,13-14,16H,1-6,15H2
InChIKeyOPOGGROJSRSCPC-UHFFFAOYSA-N
XLogP2.22
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80786350
3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80777740
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500258
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
3-N-(2-bicyclo[2.2.1]heptanyl)-5-nitrobenzene-1,3-diamine
CID 80837421
6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
CID 79825880
N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853205
N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853920
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline
CID 82753181
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine (CID 80785942) is 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine is Nc1cc(NC2CCN3CCCCC23)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine?
The InChIKey is OPOGGROJSRSCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c15-10-7-11(9-12(8-10)18(19)20)16-13-4-6-17-5-2-1-3-14(13)17/h7-9,13-14,16H,1-6,15H2.
What are the key properties of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine?
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine has a molecular weight of 276.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80785942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).