1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol

C13H22N2OS — CID 115121529

IUPAC1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol
SMILESCCSc1ccc(CN(C)CC(O)CN)cc1
InChIInChI=1S/C13H22N2OS/c1-3-17-13-6-4-11(5-7-13)9-15(2)10-12(16)8-14/h4-7,12,16H,3,8-10,14H2,1-2H3
InChIKeyCWYHNGPAKXYYML-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.55
Rot. Bonds7

About 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol

1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol (PubChem CID 115121529) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol
PubChem CID115121529
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol
SMILESCCSc1ccc(CN(C)CC(O)CN)cc1
InChIInChI=1S/C13H22N2OS/c1-3-17-13-6-4-11(5-7-13)9-15(2)10-12(16)8-14/h4-7,12,16H,3,8-10,14H2,1-2H3
InChIKeyCWYHNGPAKXYYML-UHFFFAOYSA-N
XLogP1.55
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(2-Hydroxyethyl)amino-1-(4-methylthiophenyl)propane
CID 44613069
2-Methyl-2-{[4-(methylthio)benzyl]amino}-1-propanol hydrochloride
CID 2969777
1-[Benzyl(methyl)amino]-3-benzylsulfanylpropan-2-ol
CID 44427659
2-[4-[(4-Methylsulfanylphenyl)methyl]piperazin-1-yl]ethanol
CID 2057597
1-[(1-Benzylpiperidin-4-yl)amino]-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 2795895
3-(acetylamino)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]propanamide
CID 46992186
1-[4-[[(4-Methylsulfonylphenyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53555293
2-[4-[[(4-Methylsulfonylphenyl)methylamino]methyl]piperidin-1-yl]ethanol
CID 53560120
1-(Dibenzylamino)-3-phenylsulfanylpropan-2-ol
CID 70690596
1-(Dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 70692747
1-[(4-Methylsulfanylphenyl)methyl]piperidin-4-ol
CID 763004
2-((4-(Methylthio)benzyl)amino)ethanol
CID 1817928

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol (CID 115121529) is 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol is CCSc1ccc(CN(C)CC(O)CN)cc1.
What is the InChIKey of 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol?
The InChIKey is CWYHNGPAKXYYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-17-13-6-4-11(5-7-13)9-15(2)10-12(16)8-14/h4-7,12,16H,3,8-10,14H2,1-2H3.
What are the key properties of 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol?
1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol has a molecular weight of 254.40 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-ethylsulfanylphenyl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 115121529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).