1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol

C12H22ClNO — CID 112561296

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol
SMILESOC(CCl)CN1CCC2CCCCC2C1
InChIInChI=1S/C12H22ClNO/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h10-12,15H,1-9H2
InChIKeyXOGKSXFHAPWSQA-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.10
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol (PubChem CID 112561296) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol
PubChem CID112561296
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol
SMILESOC(CCl)CN1CCC2CCCCC2C1
InChIInChI=1S/C12H22ClNO/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h10-12,15H,1-9H2
InChIKeyXOGKSXFHAPWSQA-UHFFFAOYSA-N
XLogP2.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(propylamino)propan-2-ol
CID 43620319
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 47053109
1-chloro-3-(4-methylazepan-1-yl)propan-2-ol
CID 112561671
(2S)-1-chloro-3-piperidin-1-ylpropan-2-ol
CID 102309781
2-(3-chloro-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 112561817
1-chloro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
CID 112561755
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-cyclohexylethanamine
CID 104744955
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43620484
(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methylbutan-2-amine
CID 124552270
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloropropan-2-ol
CID 112561733

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol (CID 112561296) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol is OC(CCl)CN1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol?
The InChIKey is XOGKSXFHAPWSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h10-12,15H,1-9H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol has a molecular weight of 231.77 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloropropan-2-ol is sourced from PubChem (CID 112561296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).