2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H22ClNO — CID 81114973

IUPAC2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C16H22ClNO/c17-15-6-3-4-13(10-15)11-18-9-8-16(19)7-2-1-5-14(16)12-18/h3-4,6,10,14,19H,1-2,5,7-9,11-12H2
InChIKeyPWIPRCWWWFGIAM-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.47
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81114973) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81114973
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C16H22ClNO/c17-15-6-3-4-13(10-15)11-18-9-8-16(19)7-2-1-5-14(16)12-18/h3-4,6,10,14,19H,1-2,5,7-9,11-12H2
InChIKeyPWIPRCWWWFGIAM-UHFFFAOYSA-N
XLogP3.47
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107910
2-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 107878578
4-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]benzenecarbothioamide
CID 81096048
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
2-[4-[[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]methyl]phenoxy]acetic acid
CID 74231456
2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107935
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299
(4aS,8aR)-2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 40562487
2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 3396845
2-[(5-methylfuran-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115351

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81114973) is 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(Cc1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is PWIPRCWWWFGIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-15-6-3-4-13(10-15)11-18-9-8-16(19)7-2-1-5-14(16)12-18/h3-4,6,10,14,19H,1-2,5,7-9,11-12H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 279.81 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81114973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).