1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine

C14H20FN3 — CID 54968154

IUPAC1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NC1CCN2CCCCC12
InChIInChI=1S/C14H20FN3/c15-10-4-5-12(11(16)9-10)17-13-6-8-18-7-2-1-3-14(13)18/h4-5,9,13-14,17H,1-3,6-8,16H2
InChIKeyJDOQXHOOLPMNHH-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.45
Rot. Bonds2

About 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine

1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine (PubChem CID 54968154) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
PubChem CID54968154
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NC1CCN2CCCCC12
InChIInChI=1S/C14H20FN3/c15-10-4-5-12(11(16)9-10)17-13-6-8-18-7-2-1-3-14(13)18/h4-5,9,13-14,17H,1-3,6-8,16H2
InChIKeyJDOQXHOOLPMNHH-UHFFFAOYSA-N
XLogP2.45
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968255
2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3,4-difluorobenzene-1,2-diamine
CID 62533189
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107934733
1-N-(2,3-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 43115458
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
CID 43115487
1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine
CID 66093346
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 63593908
2-amino-5-fluoro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 43696372
2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
CID 107934738

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine (CID 54968154) is 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine is Nc1cc(F)ccc1NC1CCN2CCCCC12.
What is the InChIKey of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine?
The InChIKey is JDOQXHOOLPMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c15-10-4-5-12(11(16)9-10)17-13-6-8-18-7-2-1-3-14(13)18/h4-5,9,13-14,17H,1-3,6-8,16H2.
What are the key properties of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine?
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine has a molecular weight of 249.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 54968154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).