(2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol

C13H21NO4 — CID 688650

IUPAC(2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1C
InChIInChI=1S/C13H21NO4/c1-8-3-4-10(5-9(8)2)14-6-11(16)13(18)12(17)7-15/h3-5,11-18H,6-7H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyZPFOXBJGVIUHDO-UPJWGTAASA-N
MW255.31 g/mol
LogP-0.21
Rot. Bonds6

About (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol

(2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol (PubChem CID 688650) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol
PubChem CID688650
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol
SMILESCc1ccc(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1C
InChIInChI=1S/C13H21NO4/c1-8-3-4-10(5-9(8)2)14-6-11(16)13(18)12(17)7-15/h3-5,11-18H,6-7H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyZPFOXBJGVIUHDO-UPJWGTAASA-N
XLogP-0.21
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
(2S,3R,4S)-N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydroxypentanamide
CID 6991445
(2R,3S,4R)-N-(3,4-dimethylphenyl)-2,3,4,5-tetrahydroxypentanamide
CID 1097617
(2R,3R,4R)-5-(2,4-dimethylanilino)pentane-1,2,3,4-tetrol
CID 70539153
(2R,3S,4S)-5-(2-amino-4,5-dimethylanilino)pentane-1,2,3,4-tetrol
CID 11380211
2-(3,4-dimethylanilino)-1-(4-fluorophenyl)ethanol
CID 60720002
1-N-(3,4-dimethylphenyl)propane-1,2-diamine
CID 83695989
N'-(3,4-dimethylphenyl)-2-fluoropropane-1,3-diamine;ethane
CID 145194727
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683
1-N-(3,4-dimethylphenyl)butane-1,2-diamine
CID 83961425
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
2-amino-3-(3,4-dimethylanilino)propanoic acid
CID 103234153

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol (CID 688650) is (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol is Cc1ccc(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1C.
What is the InChIKey of (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
The InChIKey is ZPFOXBJGVIUHDO-UPJWGTAASA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-3-4-10(5-9(8)2)14-6-11(16)13(18)12(17)7-15/h3-5,11-18H,6-7H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol?
(2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol has a molecular weight of 255.31 g/mol, XLogP of -0.21, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-5-(3,4-dimethylanilino)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 688650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).