4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol

C15H26N2O4S — CID 59090215

IUPAC4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol
SMILESCSc1cc(N(CCC(O)CO)CCC(O)CO)ccc1N
InChIInChI=1S/C15H26N2O4S/c1-22-15-8-11(2-3-14(15)16)17(6-4-12(20)9-18)7-5-13(21)10-19/h2-3,8,12-13,18-21H,4-7,9-10,16H2,1H3
InChIKeyUDTUHSCAOPBEBG-UHFFFAOYSA-N
MW330.45 g/mol
LogP0.28
Rot. Bonds10

About 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol

4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol (PubChem CID 59090215) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol.

Molecular Properties

Compound Name4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol
PubChem CID59090215
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol
SMILESCSc1cc(N(CCC(O)CO)CCC(O)CO)ccc1N
InChIInChI=1S/C15H26N2O4S/c1-22-15-8-11(2-3-14(15)16)17(6-4-12(20)9-18)7-5-13(21)10-19/h2-3,8,12-13,18-21H,4-7,9-10,16H2,1H3
InChIKeyUDTUHSCAOPBEBG-UHFFFAOYSA-N
XLogP0.28
TPSA110.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol
CID 59090244
5-[4-amino-N-(4-hydroxybutyl)-3-methylanilino]pentan-1-ol
CID 18004351
4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
CID 21327477
4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol
CID 141033218
2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
CID 107869201
(4-amino-3-methylsulfanylphenyl)methanethiol
CID 116998535
4-N,4-N-dibutyl-2-(3-methylbutyl)benzene-1,4-diamine
CID 160824799
3-(3-amino-N-propylanilino)propane-1,2-diol
CID 82850677
2-[4-amino-N-(2-hydroxyethyl)-3-methylsulfonylanilino]ethanol
CID 69344978
2-[3-amino-4-ethoxy-N-(2-hydroxyethyl)anilino]ethanol
CID 22026558
2-[4-amino-N-(2-hydroxyethyl)-3-(trifluoromethyl)anilino]ethanol
CID 61244638
2-[4-amino-3-(2,5-diaminophenyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 18371790

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol?
The IUPAC name of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol (CID 59090215) is 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol.
What is the SMILES notation for 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol?
The canonical SMILES for 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol is CSc1cc(N(CCC(O)CO)CCC(O)CO)ccc1N.
What is the InChIKey of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol?
The InChIKey is UDTUHSCAOPBEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-22-15-8-11(2-3-14(15)16)17(6-4-12(20)9-18)7-5-13(21)10-19/h2-3,8,12-13,18-21H,4-7,9-10,16H2,1H3.
What are the key properties of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol?
4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol has a molecular weight of 330.45 g/mol, XLogP of 0.28, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol is sourced from PubChem (CID 59090215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).