2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C12H23N — CID 58878293

IUPAC2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCCN1CCC2CCCCC2C1
InChIInChI=1S/C12H23N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h11-12H,2-10H2,1H3
InChIKeyHUKGIVBARDKMFL-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.91
Rot. Bonds2

About 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 58878293) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID58878293
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCCN1CCC2CCCCC2C1
InChIInChI=1S/C12H23N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h11-12H,2-10H2,1H3
InChIKeyHUKGIVBARDKMFL-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
4-(1-propylpyrrolidin-3-yl)piperidine
CID 117022732
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;dimethoxysilane
CID 173320072
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethanamine;hydrochloride
CID 130157372
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
ethane;1-methyl-4-(1-propylpiperidin-4-yl)piperidine
CID 156885500
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
CID 143073916
5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one
CID 143073847
2-[2-(bromomethyl)-2-propylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65005026
4-(3-cyclohexylpyrrolidin-1-yl)-1-propylpiperidine;bis(2,2,2-trifluoroacetic acid)
CID 171321153
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylbutan-2-amine
CID 79811389

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 58878293) is 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CCCN1CCC2CCCCC2C1.
What is the InChIKey of 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is HUKGIVBARDKMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h11-12H,2-10H2,1H3.
What are the key properties of 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 181.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 58878293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).