(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol

C16H26N2O3 — CID 28962347

IUPAC(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1
InChIInChI=1S/C16H26N2O3/c1-17(2)10-13-15(16(20)14(11-19)21-13)18(3)9-12-7-5-4-6-8-12/h4-8,13-16,19-20H,9-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyXQHWTGJKDKMGHC-QKPAOTATSA-N
MW294.39 g/mol
LogP0.17
Rot. Bonds6

About (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28962347) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28962347
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1
InChIInChI=1S/C16H26N2O3/c1-17(2)10-13-15(16(20)14(11-19)21-13)18(3)9-12-7-5-4-6-8-12/h4-8,13-16,19-20H,9-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyXQHWTGJKDKMGHC-QKPAOTATSA-N
XLogP0.17
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961248
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 28961297
(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2S-(22alpha(R*),3beta,4beta))-
CID 451999
N-Benzyl-1,4-dideoxy-1,4-imino-D-ribitol
CID 452007
N-Benzyl-1,4-dideoxy-1,4-imino-L-ribitol
CID 452010
N-Benzyl-1,4-dideoxy-1,4-imino-D-glucitol
CID 451995
N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
CID 452014
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
CID 28961570
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961840
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 38026759

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol (CID 28962347) is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol is CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is XQHWTGJKDKMGHC-QKPAOTATSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-17(2)10-13-15(16(20)14(11-19)21-13)18(3)9-12-7-5-4-6-8-12/h4-8,13-16,19-20H,9-11H2,1-3H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 294.39 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(dimethylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28962347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).