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

C15H23N3 — CID 113333804

IUPAC2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NC1CCN2CCCC2C1
InChIInChI=1S/C15H23N3/c1-11-4-2-6-14(16)15(11)17-12-7-9-18-8-3-5-13(18)10-12/h2,4,6,12-13,17H,3,5,7-10,16H2,1H3
InChIKeyPIVBELMJBPEJLL-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.62
Rot. Bonds2

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

2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine (PubChem CID 113333804) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine
PubChem CID113333804
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NC1CCN2CCCC2C1
InChIInChI=1S/C15H23N3/c1-11-4-2-6-14(16)15(11)17-12-7-9-18-8-3-5-13(18)10-12/h2,4,6,12-13,17H,3,5,7-10,16H2,1H3
InChIKeyPIVBELMJBPEJLL-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': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine (CID 113333804) is 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine is Cc1cccc(N)c1NC1CCN2CCCC2C1.
What is the InChIKey of 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine?
The InChIKey is PIVBELMJBPEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-11-4-2-6-14(16)15(11)17-12-7-9-18-8-3-5-13(18)10-12/h2,4,6,12-13,17H,3,5,7-10,16H2,1H3.
What are the key properties of 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine?
2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-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 2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 113333804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).