3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol

C14H23NO2S — CID 79670453

IUPAC3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
SMILESCC(C)CNCc1ccccc1SCC(O)CO
InChIInChI=1S/C14H23NO2S/c1-11(2)7-15-8-12-5-3-4-6-14(12)18-10-13(17)9-16/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyUCLUMSHXRAAYPR-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.88
Rot. Bonds8

About 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol

3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol (PubChem CID 79670453) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
PubChem CID79670453
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
SMILESCC(C)CNCc1ccccc1SCC(O)CO
InChIInChI=1S/C14H23NO2S/c1-11(2)7-15-8-12-5-3-4-6-14(12)18-10-13(17)9-16/h3-6,11,13,15-17H,7-10H2,1-2H3
InChIKeyUCLUMSHXRAAYPR-UHFFFAOYSA-N
XLogP1.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 113373979
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79671989
N-methyl-1-[2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63805324
N-[[2-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 63809900
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 112610784
3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220
3-[(2-fluorophenyl)methylamino]propane-1,2-diol
CID 56986233
N-[[2-(4-methoxyphenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63804403
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
CID 115603201
3-[2-[(1R)-1-hydroxypropyl]phenyl]sulfanylpropane-1,2-diol
CID 103960852

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol (CID 79670453) is 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol is CC(C)CNCc1ccccc1SCC(O)CO.
What is the InChIKey of 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The InChIKey is UCLUMSHXRAAYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(2)7-15-8-12-5-3-4-6-14(12)18-10-13(17)9-16/h3-6,11,13,15-17H,7-10H2,1-2H3.
What are the key properties of 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol has a molecular weight of 269.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79670453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).