4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol

C10H16N2O3 — CID 171881025

IUPAC4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)c(O)c1
InChIInChI=1S/C10H16N2O3/c11-4-3-8(13)10(15)6-1-2-7(12)9(14)5-6/h1-2,5,8,10,13-15H,3-4,11-12H2
InChIKeyCDXFMIZZHHGMJE-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.28
Rot. Bonds4

About 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol

4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol (PubChem CID 171881025) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
PubChem CID171881025
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)c(O)c1
InChIInChI=1S/C10H16N2O3/c11-4-3-8(13)10(15)6-1-2-7(12)9(14)5-6/h1-2,5,8,10,13-15H,3-4,11-12H2
InChIKeyCDXFMIZZHHGMJE-UHFFFAOYSA-N
XLogP-0.28
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
2-amino-5-[(4-amino-3-hydroxyphenyl)-hydroxymethyl]phenol
CID 22289992
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
4-amino-1-(3-amino-1,2-benzoxazol-5-yl)butane-1,2-diol
CID 171881465
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol (CID 171881025) is 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol is NCCC(O)C(O)c1ccc(N)c(O)c1.
What is the InChIKey of 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol?
The InChIKey is CDXFMIZZHHGMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c11-4-3-8(13)10(15)6-1-2-7(12)9(14)5-6/h1-2,5,8,10,13-15H,3-4,11-12H2.
What are the key properties of 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol?
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol has a molecular weight of 212.25 g/mol, XLogP of -0.28, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171881025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).