4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol

C10H15NO3 — CID 83908050

IUPAC4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol
SMILESCC(c1ccc(O)c(O)c1)C(N)CO
InChIInChI=1S/C10H15NO3/c1-6(8(11)5-12)7-2-3-9(13)10(14)4-7/h2-4,6,8,12-14H,5,11H2,1H3
InChIKeyHGXXBQDNLLKSLP-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.52
Rot. Bonds3

About 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol

4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol (PubChem CID 83908050) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol
PubChem CID83908050
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol
SMILESCC(c1ccc(O)c(O)c1)C(N)CO
InChIInChI=1S/C10H15NO3/c1-6(8(11)5-12)7-2-3-9(13)10(14)4-7/h2-4,6,8,12-14H,5,11H2,1H3
InChIKeyHGXXBQDNLLKSLP-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
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

4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
2-amino-3-(3-bromophenyl)butan-1-ol
CID 83912819
4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
2-amino-3-(3-methoxyphenyl)butan-1-ol
CID 83907824
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
CID 86333779
4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol
CID 130817355
4-[(1R)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
CID 171245558
4-[(1S)-1-amino-2,2-dimethylpropyl]benzene-1,2-diol;hydrochloride
CID 171238841
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
4-[(1R)-1-amino-2-methoxyethyl]benzene-1,2-diol
CID 130658137

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol (CID 83908050) is 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol is CC(c1ccc(O)c(O)c1)C(N)CO.
What is the InChIKey of 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol?
The InChIKey is HGXXBQDNLLKSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(8(11)5-12)7-2-3-9(13)10(14)4-7/h2-4,6,8,12-14H,5,11H2,1H3.
What are the key properties of 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol?
4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol has a molecular weight of 197.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol is sourced from PubChem (CID 83908050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).