(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol

C18H30ClN3O3 — CID 28961508

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1cccc(Cl)c1
InChIInChI=1S/C18H30ClN3O3/c1-21(2)7-8-22(3)17-15(25-16(12-23)18(17)24)11-20-10-13-5-4-6-14(19)9-13/h4-6,9,15-18,20,23-24H,7-8,10-12H2,1-3H3/t15-,16+,17+,18-/m1/s1
InChIKeyJTVQSZODHVHVED-VSZNYVQBSA-N
MW371.91 g/mol
LogP0.41
Rot. Bonds9

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28961508) has the molecular formula C18H30ClN3O3 and a molecular weight of 371.91 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28961508
Molecular FormulaC18H30ClN3O3
Molecular Weight371.91 g/mol
Exact Mass371.20
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1cccc(Cl)c1
InChIInChI=1S/C18H30ClN3O3/c1-21(2)7-8-22(3)17-15(25-16(12-23)18(17)24)11-20-10-13-5-4-6-14(19)9-13/h4-6,9,15-18,20,23-24H,7-8,10-12H2,1-3H3/t15-,16+,17+,18-/m1/s1
InChIKeyJTVQSZODHVHVED-VSZNYVQBSA-N
XLogP0.41
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5R)-5-[[bis[(3-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961251
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961888
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 38026759
(2R,3S,4S,5R)-2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585225
(2R,3S,4S,5R)-2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585226
2,5-Anhydro-1-deoxy-1-(3,4-dichlorobenzylamino)-D-mannitol
CID 44585399
(2R,3S,4S,5R)-2-[[(2,4-dichlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585400
(2R,3S,4S,5R)-2-[[(3-chlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585401
(2R,3S,4S,5R)-2-[[(4-chlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585402
(2R,3S,4S,5R)-2-[[(2-chlorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585403
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol
CID 28961234
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methyl-[(4-chlorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)oxolan-3-ol
CID 28961242

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol (CID 28961508) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol is CN(C)CCN(C)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1cccc(Cl)c1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JTVQSZODHVHVED-VSZNYVQBSA-N. The full InChI is InChI=1S/C18H30ClN3O3/c1-21(2)7-8-22(3)17-15(25-16(12-23)18(17)24)11-20-10-13-5-4-6-14(19)9-13/h4-6,9,15-18,20,23-24H,7-8,10-12H2,1-3H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 371.91 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28961508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).