1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol

C24H35NO3S — CID 138961003

IUPAC1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
SMILESCOc1ccc(OCC(O)CNC(c2cccs2)C2CCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C24H35NO3S/c1-24(2,3)20-14-19(27-4)11-12-21(20)28-16-18(26)15-25-23(17-8-5-6-9-17)22-10-7-13-29-22/h7,10-14,17-18,23,25-26H,5-6,8-9,15-16H2,1-4H3
InChIKeyPPYSNMBHWBZSKE-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.32
Rot. Bonds9

About 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol

1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol (PubChem CID 138961003) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
PubChem CID138961003
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
SMILESCOc1ccc(OCC(O)CNC(c2cccs2)C2CCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C24H35NO3S/c1-24(2,3)20-14-19(27-4)11-12-21(20)28-16-18(26)15-25-23(17-8-5-6-9-17)22-10-7-13-29-22/h7,10-14,17-18,23,25-26H,5-6,8-9,15-16H2,1-4H3
InChIKeyPPYSNMBHWBZSKE-UHFFFAOYSA-N
XLogP5.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol with MolForge

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Related Compounds

1-(2-tert-butyl-4-methoxyphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959124
1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 138960997
1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 138960975
2-[[cyclopentyl(thiophen-2-yl)methyl]amino]-1-(2,5-dimethoxyphenyl)ethanol
CID 112840118
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2-fluorophenoxy)propan-2-ol
CID 138961019
1-(4-chloro-2-methylphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
CID 138961023
1-[2-[3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-2-hydroxypropoxy]phenyl]ethanone
CID 138961033
1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 138960999
1-(2-tert-butyl-4-methoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 43090696
1-(1-adamantylamino)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 132585840
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol (CID 138961003) is 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol is COc1ccc(OCC(O)CNC(c2cccs2)C2CCCC2)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol?
The InChIKey is PPYSNMBHWBZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-24(2,3)20-14-19(27-4)11-12-21(20)28-16-18(26)15-25-23(17-8-5-6-9-17)22-10-7-13-29-22/h7,10-14,17-18,23,25-26H,5-6,8-9,15-16H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol?
1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol has a molecular weight of 417.62 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methoxyphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 138961003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).