1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol

C21H29NO2S — CID 138960975

IUPAC1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CNC(c2cccs2)C2CCCC2)c(C)c1
InChIInChI=1S/C21H29NO2S/c1-15-9-10-19(16(2)12-15)24-14-18(23)13-22-21(17-6-3-4-7-17)20-8-5-11-25-20/h5,8-12,17-18,21-23H,3-4,6-7,13-14H2,1-2H3
InChIKeyMYXDDIQJOPSSFN-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.63
Rot. Bonds8

About 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol

1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol (PubChem CID 138960975) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol
PubChem CID138960975
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CNC(c2cccs2)C2CCCC2)c(C)c1
InChIInChI=1S/C21H29NO2S/c1-15-9-10-19(16(2)12-15)24-14-18(23)13-22-21(17-6-3-4-7-17)20-8-5-11-25-20/h5,8-12,17-18,21-23H,3-4,6-7,13-14H2,1-2H3
InChIKeyMYXDDIQJOPSSFN-UHFFFAOYSA-N
XLogP4.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-2-methylphenoxy)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
CID 138961023
1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 138960997
1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2-fluorophenoxy)propan-2-ol
CID 138961019
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-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-ol
CID 138961003
2-[[[cyclopentyl(thiophen-2-yl)methyl]amino]methyl]-4-methylphenol
CID 63324944
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(4-chloro-2-methylphenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959137
N-[cyclopentyl(thiophen-2-yl)methyl]-2,2-dimethoxyethanamine
CID 60816179
2-[[cyclopentyl(thiophen-2-yl)methyl]amino]-1-(2,5-dimethoxyphenyl)ethanol
CID 112840118
(2R)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767536

Frequently Asked Questions

What is the IUPAC name of 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol (CID 138960975) is 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CNC(c2cccs2)C2CCCC2)c(C)c1.
What is the InChIKey of 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol?
The InChIKey is MYXDDIQJOPSSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-15-9-10-19(16(2)12-15)24-14-18(23)13-22-21(17-6-3-4-7-17)20-8-5-11-25-20/h5,8-12,17-18,21-23H,3-4,6-7,13-14H2,1-2H3.
What are the key properties of 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol?
1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol has a molecular weight of 359.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-(2,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 138960975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).