2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C16H22ClN — CID 3396845

IUPAC2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESClC12CCCCC1CN(Cc1ccccc1)CC2
InChIInChI=1S/C16H22ClN/c17-16-9-5-4-8-15(16)13-18(11-10-16)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyPMKLHZABYQCVLG-UHFFFAOYSA-N
MW263.81 g/mol
LogP4.06
Rot. Bonds2

About 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline

2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 3396845) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID3396845
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESClC12CCCCC1CN(Cc1ccccc1)CC2
InChIInChI=1S/C16H22ClN/c17-16-9-5-4-8-15(16)13-18(11-10-16)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
InChIKeyPMKLHZABYQCVLG-UHFFFAOYSA-N
XLogP4.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline 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

(4aS,8aR)-2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 40562487
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
1-[(3R)-1-benzylpyrrolidin-3-yl]cyclopropan-1-amine
CID 11171961
1-benzyl-3-cyclopentylazepan-3-ol
CID 83826093
(1-benzyl-3-cyclopentylpyrrolidin-3-yl)methanamine
CID 83825709
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756
(3R,5S)-1-benzyl-4-cyclohexyl-3,5-dimethylpiperidin-4-ol
CID 59130980
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768
2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
6-benzyl-6-azaspiro[2.5]octan-8-ol
CID 66783213

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 3396845) is 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline is ClC12CCCCC1CN(Cc1ccccc1)CC2.
What is the InChIKey of 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is PMKLHZABYQCVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN/c17-16-9-5-4-8-15(16)13-18(11-10-16)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2.
What are the key properties of 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 263.81 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 3396845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).