(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

C22H25NO2S — CID 93164463

IUPAC(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C22H25NO2S/c1-18-8-5-6-12-22(18)25-17-20(24)15-23(16-21-11-7-13-26-21)14-19-9-3-2-4-10-19/h2-13,20,24H,14-17H2,1H3/t20-/m0/s1
InChIKeyKRXJGZBRGJCCQC-FQEVSTJZSA-N
MW367.51 g/mol
LogP4.50
Rot. Bonds9

About (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93164463) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID93164463
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C22H25NO2S/c1-18-8-5-6-12-22(18)25-17-20(24)15-23(16-21-11-7-13-26-21)14-19-9-3-2-4-10-19/h2-13,20,24H,14-17H2,1H3/t20-/m0/s1
InChIKeyKRXJGZBRGJCCQC-FQEVSTJZSA-N
XLogP4.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007797
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 24713399
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007957
(2S)-1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164915
(2R)-1-[benzyl(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2502652
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 42837187
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007827
1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 24717275
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007487

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 93164463) is (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CN(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is KRXJGZBRGJCCQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-18-8-5-6-12-22(18)25-17-20(24)15-23(16-21-11-7-13-26-21)14-19-9-3-2-4-10-19/h2-13,20,24H,14-17H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 367.51 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93164463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).