4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol

C10H15NO3 — CID 163849778

IUPAC4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
SMILESC[C@@H](O)C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-6(12)8(11)4-7-2-3-9(13)10(14)5-7/h2-3,5-6,8,12-14H,4,11H2,1H3/t6-,8?/m1/s1
InChIKeyOTIZNHMNVYDDRC-XPJFZRNWSA-N
MW197.23 g/mol
LogP0.35
Rot. Bonds3

About 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol

4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol (PubChem CID 163849778) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
PubChem CID163849778
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
SMILESC[C@@H](O)C(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c1-6(12)8(11)4-7-2-3-9(13)10(14)5-7/h2-3,5-6,8,12-14H,4,11H2,1H3/t6-,8?/m1/s1
InChIKeyOTIZNHMNVYDDRC-XPJFZRNWSA-N
XLogP0.35
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 ≤ 50.35
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-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-(2-amino-3-hydroxy-3-octoxypropyl)benzene-1,2-diol
CID 143324744
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
CID 172869119
4-[(2S,5S)-2-[(2S,3S)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
CID 172869117
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol?
The IUPAC name of 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol (CID 163849778) is 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol is C[C@@H](O)C(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol?
The InChIKey is OTIZNHMNVYDDRC-XPJFZRNWSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(12)8(11)4-7-2-3-9(13)10(14)5-7/h2-3,5-6,8,12-14H,4,11H2,1H3/t6-,8?/m1/s1.
What are the key properties of 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol?
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol has a molecular weight of 197.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol is sourced from PubChem (CID 163849778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).