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

C15H23N3 — CID 54968305

IUPAC4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(NC2CCN3CCCCC23)ccc1N
InChIInChI=1S/C15H23N3/c1-11-10-12(5-6-13(11)16)17-14-7-9-18-8-3-2-4-15(14)18/h5-6,10,14-15,17H,2-4,7-9,16H2,1H3
InChIKeyGICFOPMJBFFVEL-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.62
Rot. Bonds2

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

4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine (PubChem CID 54968305) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
PubChem CID54968305
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine
SMILESCc1cc(NC2CCN3CCCCC23)ccc1N
InChIInChI=1S/C15H23N3/c1-11-10-12(5-6-13(11)16)17-14-7-9-18-8-3-2-4-15(14)18/h5-6,10,14-15,17H,2-4,7-9,16H2,1H3
InChIKeyGICFOPMJBFFVEL-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-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
CID 104612560
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)-5-methylpyridine-2,4-diamine
CID 83265432
2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
4-N-cyclopentyl-2-methylbenzene-1,4-diamine
CID 43436194
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442
N-[5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-methylphenyl]acetamide
CID 82854082
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
4-N-cyclohexyl-2-methylbenzene-1,4-diamine
CID 43436188
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
CID 54968154

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine (CID 54968305) is 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine is Cc1cc(NC2CCN3CCCCC23)ccc1N.
What is the InChIKey of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
The InChIKey is GICFOPMJBFFVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-11-10-12(5-6-13(11)16)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 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine?
4-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 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 54968305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).