(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C22H35NO2 — CID 2134592

IUPAC(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCC(C)(C)C1CCC(OC[C@@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H35NO2/c1-22(2,3)19-8-10-21(11-9-19)25-16-20(24)15-23-13-12-17-6-4-5-7-18(17)14-23/h4-7,19-21,24H,8-16H2,1-3H3/t19?,20-,21?/m0/s1
InChIKeyBTENAPPNXJUXRF-KBWCOIMZSA-N
MW345.53 g/mol
LogP4.03
Rot. Bonds5

About (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 2134592) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID2134592
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESCC(C)(C)C1CCC(OC[C@@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C22H35NO2/c1-22(2,3)19-8-10-21(11-9-19)25-16-20(24)15-23-13-12-17-6-4-5-7-18(17)14-23/h4-7,19-21,24H,8-16H2,1-3H3/t19?,20-,21?/m0/s1
InChIKeyBTENAPPNXJUXRF-KBWCOIMZSA-N
XLogP4.03
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol
CID 3403019
1-cyclohexyloxy-3-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 123285897
(2R)-1-(4-tert-butylcyclohexyl)oxy-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 34886857
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182491
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
CID 18593474
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
ethyl 4-[(2R)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazine-1-carboxylate
CID 7058807
2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
CID 21237516

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 2134592) is (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is CC(C)(C)C1CCC(OC[C@@H](O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is BTENAPPNXJUXRF-KBWCOIMZSA-N. The full InChI is InChI=1S/C22H35NO2/c1-22(2,3)19-8-10-21(11-9-19)25-16-20(24)15-23-13-12-17-6-4-5-7-18(17)14-23/h4-7,19-21,24H,8-16H2,1-3H3/t19?,20-,21?/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
(2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 345.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylcyclohexyl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 2134592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).