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

C15H22N4O2 — CID 80786350

IUPAC3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NC2CCN3CCCCC23)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O2/c1-16-11-8-12(10-13(9-11)19(20)21)17-14-5-7-18-6-3-2-4-15(14)18/h8-10,14-17H,2-7H2,1H3
InChIKeyIJDAVXZVTKXMQI-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.68
Rot. Bonds4

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

3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80786350) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80786350
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NC2CCN3CCCCC23)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O2/c1-16-11-8-12(10-13(9-11)19(20)21)17-14-5-7-18-6-3-2-4-15(14)18/h8-10,14-17H,2-7H2,1H3
InChIKeyIJDAVXZVTKXMQI-UHFFFAOYSA-N
XLogP2.68
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500258
1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80847982
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
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 63077089
3-N-(4-ethylcyclohexyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80803315
5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500260

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80786350) is 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(NC2CCN3CCCCC23)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is IJDAVXZVTKXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-16-11-8-12(10-13(9-11)19(20)21)17-14-5-7-18-6-3-2-4-15(14)18/h8-10,14-17H,2-7H2,1H3.
What are the key properties of 3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 290.37 g/mol, XLogP of 2.68, 4 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)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80786350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).