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

C15H23N3 — CID 54968255

IUPAC1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1NC1CCN2CCCCC12
InChIInChI=1S/C15H23N3/c1-11-10-12(16)5-6-13(11)17-14-7-9-18-8-3-2-4-15(14)18/h5-6,10,14-15,17H,2-4,7-9,16H2,1H3
InChIKeyOJDDTZJAADFNCL-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.62
Rot. Bonds2

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

1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine (PubChem CID 54968255) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
PubChem CID54968255
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1NC1CCN2CCCCC12
InChIInChI=1S/C15H23N3/c1-11-10-12(16)5-6-13(11)17-14-7-9-18-8-3-2-4-15(14)18/h5-6,10,14-15,17H,2-4,7-9,16H2,1H3
InChIKeyOJDDTZJAADFNCL-UHFFFAOYSA-N
XLogP2.62
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-iodobenzene-1,4-diamine
CID 66093346
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
CID 54968305
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
CID 54968154
N-(2-methyl-4-propan-2-yloxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853997
2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)pyridine-2,5-diamine
CID 54968403
2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-methylpyridine-2,4-diamine
CID 83265432
N-(2,5-difluoro-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103584698
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79726521
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359
N-(2,4,5-trichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853439
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine (CID 54968255) is 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine is Cc1cc(N)ccc1NC1CCN2CCCCC12.
What is the InChIKey of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
The InChIKey is OJDDTZJAADFNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-11-10-12(16)5-6-13(11)17-14-7-9-18-8-3-2-4-15(14)18/h5-6,10,14-15,17H,2-4,7-9,16H2,1H3.
What are the key properties of 1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine has a molecular weight of 245.37 g/mol, XLogP of 2.62, 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)-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 54968255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).