1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol

C18H30N2O2S — CID 111799496

IUPAC1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)CN(C)Cc2ccc(S(C)=O)cc2)CC1
InChIInChI=1S/C18H30N2O2S/c1-15-8-10-20(11-9-15)14-17(21)13-19(2)12-16-4-6-18(7-5-16)23(3)22/h4-7,15,17,21H,8-14H2,1-3H3
InChIKeyPLXOJADBCFRUOH-UHFFFAOYSA-N
MW338.52 g/mol
LogP1.95
Rot. Bonds7

About 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol

1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 111799496) has the molecular formula C18H30N2O2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID111799496
Molecular FormulaC18H30N2O2S
Molecular Weight338.52 g/mol
Exact Mass338.20
IUPAC Name1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCC1CCN(CC(O)CN(C)Cc2ccc(S(C)=O)cc2)CC1
InChIInChI=1S/C18H30N2O2S/c1-15-8-10-20(11-9-15)14-17(21)13-19(2)12-16-4-6-18(7-5-16)23(3)22/h4-7,15,17,21H,8-14H2,1-3H3
InChIKeyPLXOJADBCFRUOH-UHFFFAOYSA-N
XLogP1.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 111799491
1-[(2-fluorophenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904922
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904927
2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile
CID 111106256
1-[cyclobutylmethyl(methyl)amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111116685
2-fluoro-N-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-methylbenzenesulfonamide
CID 97243163
[4-[[methyl-[(4-methylsulfinylphenyl)methyl]amino]methyl]phenyl]methanol
CID 110009214
1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105875
1-[benzyl(methyl)amino]-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-2-ol
CID 110929917
1-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 111916427
1-[(3,4-difluorophenyl)methyl-methylamino]-3-morpholin-4-ylpropan-2-ol
CID 110885371
1-[(4-fluorophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904890

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 111799496) is 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol is CC1CCN(CC(O)CN(C)Cc2ccc(S(C)=O)cc2)CC1.
What is the InChIKey of 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is PLXOJADBCFRUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S/c1-15-8-10-20(11-9-15)14-17(21)13-19(2)12-16-4-6-18(7-5-16)23(3)22/h4-7,15,17,21H,8-14H2,1-3H3.
What are the key properties of 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 338.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 111799496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).