3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol

C18H27NO — CID 14020593

IUPAC3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESCCCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@@H]2C1
InChIInChI=1S/C18H27NO/c1-2-11-19-12-10-18(9-4-3-6-16(18)14-19)15-7-5-8-17(20)13-15/h5,7-8,13,16,20H,2-4,6,9-12,14H2,1H3/t16-,18-/m1/s1
InChIKeyJWNSMXSJISKBRB-SJLPKXTDSA-N
MW273.42 g/mol
LogP3.94
Rot. Bonds3

About 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol

3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (PubChem CID 14020593) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
PubChem CID14020593
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
SMILESCCCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@@H]2C1
InChIInChI=1S/C18H27NO/c1-2-11-19-12-10-18(9-4-3-6-16(18)14-19)15-7-5-8-17(20)13-15/h5,7-8,13,16,20H,2-4,6,9-12,14H2,1H3/t16-,18-/m1/s1
InChIKeyJWNSMXSJISKBRB-SJLPKXTDSA-N
XLogP3.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol with MolForge

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Related Compounds

3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
CID 173446342
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
CID 70606212
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537
3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol
CID 21330576

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The IUPAC name of 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol (CID 14020593) is 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol.
What is the SMILES notation for 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The canonical SMILES for 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is CCCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@@H]2C1.
What is the InChIKey of 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
The InChIKey is JWNSMXSJISKBRB-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H27NO/c1-2-11-19-12-10-18(9-4-3-6-16(18)14-19)15-7-5-8-17(20)13-15/h5,7-8,13,16,20H,2-4,6,9-12,14H2,1H3/t16-,18-/m1/s1.
What are the key properties of 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol?
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol has a molecular weight of 273.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol is sourced from PubChem (CID 14020593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).