4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol

C16H23NO — CID 82973359

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
SMILESOc1ccc(CN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C16H23NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h5-8,14-15,18H,1-4,9-12H2
InChIKeyTYXZYGZLMUDTAB-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.40
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol (PubChem CID 82973359) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
PubChem CID82973359
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol
SMILESOc1ccc(CN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C16H23NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h5-8,14-15,18H,1-4,9-12H2
InChIKeyTYXZYGZLMUDTAB-UHFFFAOYSA-N
XLogP3.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2,6-difluorophenol
CID 82981471
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridin-2-amine
CID 55046361
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
4-[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 95557007
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80691743
2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62470912
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile
CID 63885765

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol (CID 82973359) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol is Oc1ccc(CN2CCC3CCCCC3C2)cc1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol?
The InChIKey is TYXZYGZLMUDTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h5-8,14-15,18H,1-4,9-12H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol has a molecular weight of 245.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)phenol is sourced from PubChem (CID 82973359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).