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

C21H33NO2 — CID 4877000

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OCC(O)CN1CCC2CCCCC2C1
InChIInChI=1S/C21H33NO2/c1-16(2)20-9-5-6-10-21(20)24-15-19(23)14-22-12-11-17-7-3-4-8-18(17)13-22/h5-6,9-10,16-19,23H,3-4,7-8,11-15H2,1-2H3
InChIKeyYHPJZFFADHNXOR-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.06
Rot. Bonds6

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 4877000) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
PubChem CID4877000
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OCC(O)CN1CCC2CCCCC2C1
InChIInChI=1S/C21H33NO2/c1-16(2)20-9-5-6-10-21(20)24-15-19(23)14-22-12-11-17-7-3-4-8-18(17)13-22/h5-6,9-10,16-19,23H,3-4,7-8,11-15H2,1-2H3
InChIKeyYHPJZFFADHNXOR-UHFFFAOYSA-N
XLogP4.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 124738429
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
(3R)-1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxamide
CID 25351484
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 110898165
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 7125674
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 11918043
(8aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 52541592
1-(cyclooctylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4799215

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol (CID 4877000) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccccc1OCC(O)CN1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is YHPJZFFADHNXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-16(2)20-9-5-6-10-21(20)24-15-19(23)14-22-12-11-17-7-3-4-8-18(17)13-22/h5-6,9-10,16-19,23H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 331.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-(2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 4877000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).