3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol

C20H26N2OS — CID 131929815

IUPAC3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol
SMILESCSc1cccc(CNC2CCCN(Cc3cccc(O)c3)C2)c1
InChIInChI=1S/C20H26N2OS/c1-24-20-9-3-5-16(12-20)13-21-18-7-4-10-22(15-18)14-17-6-2-8-19(23)11-17/h2-3,5-6,8-9,11-12,18,21,23H,4,7,10,13-15H2,1H3
InChIKeyXAXDYOHBSUXXFA-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.87
Rot. Bonds6

About 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol

3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol (PubChem CID 131929815) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol
PubChem CID131929815
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol
SMILESCSc1cccc(CNC2CCCN(Cc3cccc(O)c3)C2)c1
InChIInChI=1S/C20H26N2OS/c1-24-20-9-3-5-16(12-20)13-21-18-7-4-10-22(15-18)14-17-6-2-8-19(23)11-17/h2-3,5-6,8-9,11-12,18,21,23H,4,7,10,13-15H2,1H3
InChIKeyXAXDYOHBSUXXFA-UHFFFAOYSA-N
XLogP3.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[(2-piperidin-1-ylpyrimidin-5-yl)methylamino]piperidin-1-yl]methyl]phenol
CID 131946815
(3S)-N-benzyl-1-[(3-fluorophenyl)methyl]piperidin-3-amine
CID 97082368
3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenol
CID 70461714
3-[(cyclobutylamino)methyl]phenol
CID 62416890
N-cyclohexyl-3-[(3R)-1-[(3-methylsulfanylphenyl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 124961712
N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-methylpyrimidine-5-carboxamide
CID 125168473
2-(4-chlorophenyl)sulfanyl-N-[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]acetamide
CID 131903383
N-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 125176454
2-(4-ethoxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]acetamide
CID 125168981
N-[(3-cyclopropylphenyl)methyl]-1-ethylpiperidin-3-amine
CID 79978789
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
N,N,N'-trimethyl-N'-[(3R)-1-[(3-methylsulfanylphenyl)methyl]piperidin-3-yl]propane-1,3-diamine
CID 29257171

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol (CID 131929815) is 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol is CSc1cccc(CNC2CCCN(Cc3cccc(O)c3)C2)c1.
What is the InChIKey of 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol?
The InChIKey is XAXDYOHBSUXXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-24-20-9-3-5-16(12-20)13-21-18-7-4-10-22(15-18)14-17-6-2-8-19(23)11-17/h2-3,5-6,8-9,11-12,18,21,23H,4,7,10,13-15H2,1H3.
What are the key properties of 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol?
3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol has a molecular weight of 342.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 131929815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).