3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine

C13H21N — CID 123579798

IUPAC3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
SMILESCC(C)C1=CC2CCCCCC2N=C1
InChIInChI=1S/C13H21N/c1-10(2)12-8-11-6-4-3-5-7-13(11)14-9-12/h8-11,13H,3-7H2,1-2H3
InChIKeyHEXCTADVKJIUAM-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.60
Rot. Bonds1

About 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine

3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine (PubChem CID 123579798) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine.

Molecular Properties

Compound Name3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
PubChem CID123579798
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
SMILESCC(C)C1=CC2CCCCCC2N=C1
InChIInChI=1S/C13H21N/c1-10(2)12-8-11-6-4-3-5-7-13(11)14-9-12/h8-11,13H,3-7H2,1-2H3
InChIKeyHEXCTADVKJIUAM-UHFFFAOYSA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The IUPAC name of 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine (CID 123579798) is 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine.
What is the SMILES notation for 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The canonical SMILES for 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine is CC(C)C1=CC2CCCCCC2N=C1.
What is the InChIKey of 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The InChIKey is HEXCTADVKJIUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)12-8-11-6-4-3-5-7-13(11)14-9-12/h8-11,13H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine has a molecular weight of 191.32 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine is sourced from PubChem (CID 123579798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).