1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone

C15H22N2O2 — CID 117012630

IUPAC1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone
SMILESCNC1(CO)CCCN(c2cccc(C(C)=O)c2)C1
InChIInChI=1S/C15H22N2O2/c1-12(19)13-5-3-6-14(9-13)17-8-4-7-15(10-17,11-18)16-2/h3,5-6,9,16,18H,4,7-8,10-11H2,1-2H3
InChIKeyNXFHXMDHONJYDV-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.44
Rot. Bonds4

About 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone

1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone (PubChem CID 117012630) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone
PubChem CID117012630
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone
SMILESCNC1(CO)CCCN(c2cccc(C(C)=O)c2)C1
InChIInChI=1S/C15H22N2O2/c1-12(19)13-5-3-6-14(9-13)17-8-4-7-15(10-17,11-18)16-2/h3,5-6,9,16,18H,4,7-8,10-11H2,1-2H3
InChIKeyNXFHXMDHONJYDV-UHFFFAOYSA-N
XLogP1.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone (CID 117012630) is 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone is CNC1(CO)CCCN(c2cccc(C(C)=O)c2)C1.
What is the InChIKey of 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone?
The InChIKey is NXFHXMDHONJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(19)13-5-3-6-14(9-13)17-8-4-7-15(10-17,11-18)16-2/h3,5-6,9,16,18H,4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone?
1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(hydroxymethyl)-3-(methylamino)piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 117012630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).