2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol

C18H27NO — CID 102894020

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol
SMILESCC(C)C(C(O)c1ccccc1)C1NCC2CCCC21
InChIInChI=1S/C18H27NO/c1-12(2)16(18(20)13-7-4-3-5-8-13)17-15-10-6-9-14(15)11-19-17/h3-5,7-8,12,14-20H,6,9-11H2,1-2H3
InChIKeyGESHLZUTEXGHME-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.38
Rot. Bonds4

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol (PubChem CID 102894020) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol
PubChem CID102894020
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol
SMILESCC(C)C(C(O)c1ccccc1)C1NCC2CCCC21
InChIInChI=1S/C18H27NO/c1-12(2)16(18(20)13-7-4-3-5-8-13)17-15-10-6-9-14(15)11-19-17/h3-5,7-8,12,14-20H,6,9-11H2,1-2H3
InChIKeyGESHLZUTEXGHME-UHFFFAOYSA-N
XLogP3.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-(methylaminomethyl)-1,4-diphenylbutan-1-ol
CID 146011490
(1S)-2-(methylaminomethyl)-1,4-diphenylbutan-1-ol
CID 146011491
Benzyl alcohol, alpha-(1-((2-ethylhexyl)amino)ethyl)-, hydrochloride
CID 29310
3-Pyrrolidinol, 5-isopropyl-3-phenyl-, hydrochloride
CID 3051383
Benzhydrol, alpha-(2-cyclopentylamino-1-methylethyl)-, hydrochloride
CID 3060415
Phenyl(pyrrolidin-2-yl)methanol
CID 12628016
alpha-Phenyl-2-pyrrolidineethanol
CID 14314267
(S)-Phenyl((R)-pyrrolidin-2-yl)methanol
CID 11506549
(alphaS,2S)-alpha-Phenyl-2-pyrrolidinemethanol
CID 12628020
(1S)-2-[(2R)-1-methylpyrrolidin-2-yl]-1-phenylethanol
CID 15285101
1-(4-Cyclopentylphenyl)-2-(propan-2-ylamino)ethanol
CID 4677667
1-(4-Fluorophenyl)-2-(pyrrolidin-2-yl)ethan-1-ol
CID 71756765

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol (CID 102894020) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol is CC(C)C(C(O)c1ccccc1)C1NCC2CCCC21.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol?
The InChIKey is GESHLZUTEXGHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-12(2)16(18(20)13-7-4-3-5-8-13)17-15-10-6-9-14(15)11-19-17/h3-5,7-8,12,14-20H,6,9-11H2,1-2H3.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol has a molecular weight of 273.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-methyl-1-phenylbutan-1-ol is sourced from PubChem (CID 102894020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).