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

C16H28N2O5 — CID 59090244

IUPAC4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol
SMILESCCOc1cc(N(CCC(O)CO)CCC(O)CO)ccc1N
InChIInChI=1S/C16H28N2O5/c1-2-23-16-9-12(3-4-15(16)17)18(7-5-13(21)10-19)8-6-14(22)11-20/h3-4,9,13-14,19-22H,2,5-8,10-11,17H2,1H3
InChIKeyUSHAUNCKXJTIRM-UHFFFAOYSA-N
MW328.41 g/mol
LogP-0.04
Rot. Bonds11

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

4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol (PubChem CID 59090244) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol.

Molecular Properties

Compound Name4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol
PubChem CID59090244
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol
SMILESCCOc1cc(N(CCC(O)CO)CCC(O)CO)ccc1N
InChIInChI=1S/C16H28N2O5/c1-2-23-16-9-12(3-4-15(16)17)18(7-5-13(21)10-19)8-6-14(22)11-20/h3-4,9,13-14,19-22H,2,5-8,10-11,17H2,1H3
InChIKeyUSHAUNCKXJTIRM-UHFFFAOYSA-N
XLogP-0.04
TPSA119.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol
CID 59090215
2-ethoxy-4-N,4-N-bis(2-methylpropyl)benzene-1,4-diamine
CID 63670487
2-[3-amino-4-ethoxy-N-(2-hydroxyethyl)anilino]ethanol
CID 22026558
2-(4-amino-N-cyclopropyl-3-ethoxyanilino)ethanol
CID 63675494
4-N-cyclopentyl-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63669956
2-(4-amino-3-ethoxy-N-methylanilino)-2-methylpropan-1-ol
CID 113475430
2-(4-amino-N-ethyl-3-propoxyanilino)ethanol
CID 63670341
2-ethoxy-4-N-(2-methoxyethyl)-4-N-methylbenzene-1,4-diamine
CID 63671709
4-N-(3,3-dimethylbutan-2-yl)-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63677519
3-(2-amino-5-methoxyphenoxy)propane-1,2-diol
CID 102702275
4-N-(2-ethoxyethyl)-4-N-ethyl-2-propoxybenzene-1,4-diamine
CID 63695941
3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile
CID 55232164

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol?
The IUPAC name of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol (CID 59090244) is 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol.
What is the SMILES notation for 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol?
The canonical SMILES for 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol is CCOc1cc(N(CCC(O)CO)CCC(O)CO)ccc1N.
What is the InChIKey of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol?
The InChIKey is USHAUNCKXJTIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-2-23-16-9-12(3-4-15(16)17)18(7-5-13(21)10-19)8-6-14(22)11-20/h3-4,9,13-14,19-22H,2,5-8,10-11,17H2,1H3.
What are the key properties of 4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol?
4-[4-amino-N-(3,4-dihydroxybutyl)-3-ethoxyanilino]butane-1,2-diol has a molecular weight of 328.41 g/mol, XLogP of -0.04, 11 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-ethoxyanilino]butane-1,2-diol is sourced from PubChem (CID 59090244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).