4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol

C10H13NO3 — CID 130649274

IUPAC4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
SMILESC=CC[C@@H](N)c1ccc(O)c(O)c1O
InChIInChI=1S/C10H13NO3/c1-2-3-7(11)6-4-5-8(12)10(14)9(6)13/h2,4-5,7,12-14H,1,3,11H2/t7-/m1/s1
InChIKeyBNEAPOFGEMNQHV-SSDOTTSWSA-N
MW195.22 g/mol
LogP1.38
Rot. Bonds3

About 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol

4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol (PubChem CID 130649274) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
PubChem CID130649274
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
SMILESC=CC[C@@H](N)c1ccc(O)c(O)c1O
InChIInChI=1S/C10H13NO3/c1-2-3-7(11)6-4-5-8(12)10(14)9(6)13/h2,4-5,7,12-14H,1,3,11H2/t7-/m1/s1
InChIKeyBNEAPOFGEMNQHV-SSDOTTSWSA-N
XLogP1.38
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
CID 131032181
4-[(1R)-1-aminobut-3-enyl]naphthalen-1-ol;hydrochloride
CID 171208887
6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138
2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
CID 171253865
5-(1-aminobut-3-enyl)-1H-indol-4-ol
CID 76848376
3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
CID 131623917
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
2-[(1R)-1-aminobut-3-enyl]-4-methylphenol;hydrochloride
CID 171202308
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol (CID 130649274) is 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol is C=CC[C@@H](N)c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol?
The InChIKey is BNEAPOFGEMNQHV-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-3-7(11)6-4-5-8(12)10(14)9(6)13/h2,4-5,7,12-14H,1,3,11H2/t7-/m1/s1.
What are the key properties of 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol?
4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol has a molecular weight of 195.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol is sourced from PubChem (CID 130649274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).