3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol

C14H23NO2S — CID 115122230

IUPAC3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol
SMILESCC(C)Sc1ccc(CN(C)CC(O)CO)cc1
InChIInChI=1S/C14H23NO2S/c1-11(2)18-14-6-4-12(5-7-14)8-15(3)9-13(17)10-16/h4-7,11,13,16-17H,8-10H2,1-3H3
InChIKeyWBKYITDPWCZYGN-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.97
Rot. Bonds7

About 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol

3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol (PubChem CID 115122230) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol
PubChem CID115122230
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol
SMILESCC(C)Sc1ccc(CN(C)CC(O)CO)cc1
InChIInChI=1S/C14H23NO2S/c1-11(2)18-14-6-4-12(5-7-14)8-15(3)9-13(17)10-16/h4-7,11,13,16-17H,8-10H2,1-3H3
InChIKeyWBKYITDPWCZYGN-UHFFFAOYSA-N
XLogP1.97
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]methyl]propane-1,3-diol
CID 110027589
1-N-methyl-1-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
CID 115199439
1-[[4-(hydroxymethyl)phenyl]methyl-methylamino]propan-2-ol
CID 110009104
methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid
CID 115170158
1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol
CID 115121529
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
2-[ethyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]ethanol
CID 110027526
3-[1,3-benzoxazol-6-ylmethyl(methyl)amino]propane-1,2-diol
CID 115122233
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]butan-1-ol
CID 115250928
1-amino-3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propan-2-ol
CID 115121461
3-[2-(4-fluorophenyl)ethyl-methylamino]propane-1,2-diol
CID 115122383
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol?
The IUPAC name of 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol (CID 115122230) is 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol is CC(C)Sc1ccc(CN(C)CC(O)CO)cc1.
What is the InChIKey of 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol?
The InChIKey is WBKYITDPWCZYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(2)18-14-6-4-12(5-7-14)8-15(3)9-13(17)10-16/h4-7,11,13,16-17H,8-10H2,1-3H3.
What are the key properties of 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol?
3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol has a molecular weight of 269.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-propan-2-ylsulfanylphenyl)methyl]amino]propane-1,2-diol is sourced from PubChem (CID 115122230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).