(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol

C17H28N2O2 — CID 126841736

IUPAC(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol
SMILESCC1CC(N(C)C[C@H](O)CO)CCN1Cc1ccccc1
InChIInChI=1S/C17H28N2O2/c1-14-10-16(18(2)12-17(21)13-20)8-9-19(14)11-15-6-4-3-5-7-15/h3-7,14,16-17,20-21H,8-13H2,1-2H3/t14?,16?,17-/m0/s1
InChIKeyIMUABNCEBOZPJN-PREGVCBESA-N
MW292.42 g/mol
LogP1.32
Rot. Bonds6

About (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol

(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol (PubChem CID 126841736) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol
PubChem CID126841736
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol
SMILESCC1CC(N(C)C[C@H](O)CO)CCN1Cc1ccccc1
InChIInChI=1S/C17H28N2O2/c1-14-10-16(18(2)12-17(21)13-20)8-9-19(14)11-15-6-4-3-5-7-15/h3-7,14,16-17,20-21H,8-13H2,1-2H3/t14?,16?,17-/m0/s1
InChIKeyIMUABNCEBOZPJN-PREGVCBESA-N
XLogP1.32
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]butan-1-ol
CID 111436462
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide
CID 124604392
(2S)-2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N,3,3-trimethylbutanamide
CID 124691163
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 124693760
3-[[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]methyl]benzoic acid
CID 122029049
2-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N,2-dimethylpropanamide;dihydrochloride
CID 119883039
1-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methylcyclopropane-1-carboxamide
CID 119883030
(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 125120935
3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982758
3-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methyl-2-phenylpropanamide;dihydrochloride
CID 119883047
N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 97317575
(2S,4S)-1-benzyl-N-[(6-methoxypyridazin-3-yl)methyl]-N,2-dimethylpiperidin-4-amine
CID 125141934

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol (CID 126841736) is (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol is CC1CC(N(C)C[C@H](O)CO)CCN1Cc1ccccc1.
What is the InChIKey of (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol?
The InChIKey is IMUABNCEBOZPJN-PREGVCBESA-N. The full InChI is InChI=1S/C17H28N2O2/c1-14-10-16(18(2)12-17(21)13-20)8-9-19(14)11-15-6-4-3-5-7-15/h3-7,14,16-17,20-21H,8-13H2,1-2H3/t14?,16?,17-/m0/s1.
What are the key properties of (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol?
(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol has a molecular weight of 292.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol is sourced from PubChem (CID 126841736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).