4-(2-amino-1-hydroxybutyl)benzene-1,2-diol

C10H15NO3 — CID 18538

💊View drug profile → ethylnorepinephrine
IUPAC4-(2-amino-1-hydroxybutyl)benzene-1,2-diol
SMILESCCC(N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3
InChIKeyLENNRXOJHWNHSD-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.87
Rot. Bonds3

About 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol

4-(2-amino-1-hydroxybutyl)benzene-1,2-diol (PubChem CID 18538) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-amino-1-hydroxybutyl)benzene-1,2-diol
PubChem CID18538
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-(2-amino-1-hydroxybutyl)benzene-1,2-diol
SMILESCCC(N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3
InChIKeyLENNRXOJHWNHSD-UHFFFAOYSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol?
The IUPAC name of 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol (CID 18538) is 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol?
The canonical SMILES for 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol is CCC(N)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol?
The InChIKey is LENNRXOJHWNHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3.
What are the key properties of 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol?
4-(2-amino-1-hydroxybutyl)benzene-1,2-diol has a molecular weight of 197.23 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-hydroxybutyl)benzene-1,2-diol is sourced from PubChem (CID 18538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).