4-[(1R)-1-aminobutyl]benzene-1,2-diol

C10H15NO2 — CID 130624764

IUPAC4-[(1R)-1-aminobutyl]benzene-1,2-diol
SMILESCCC[C@@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO2/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,8,12-13H,2-3,11H2,1H3/t8-/m1/s1
InChIKeyLWJTWAZKBUCNGN-MRVPVSSYSA-N
MW181.24 g/mol
LogP1.90
Rot. Bonds3

About 4-[(1R)-1-aminobutyl]benzene-1,2-diol

4-[(1R)-1-aminobutyl]benzene-1,2-diol (PubChem CID 130624764) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-[(1R)-1-aminobutyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-1-aminobutyl]benzene-1,2-diol
PubChem CID130624764
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name4-[(1R)-1-aminobutyl]benzene-1,2-diol
SMILESCCC[C@@H](N)c1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO2/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,8,12-13H,2-3,11H2,1H3/t8-/m1/s1
InChIKeyLWJTWAZKBUCNGN-MRVPVSSYSA-N
XLogP1.90
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1S)-1,3-diaminopropyl]benzene-1,2-diol
CID 130817355
4-[(1R)-1-aminobutyl]-2-bromophenol;hydrochloride
CID 171204277
4-[(1R)-1-aminobutyl]-2-fluorophenol;hydrochloride
CID 171198748
5-[(1R)-1-aminobutyl]-2-methoxyphenol
CID 162344326
4-(1-aminobutyl)-2-(trifluoromethyl)phenol
CID 171922232
5-[(1S)-1-aminobutyl]-2-methoxyphenol;hydrochloride
CID 162344324
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
4-[(1S)-1-aminopentyl]-2-methylphenol
CID 171145513
4-[(1R)-1-amino-2-methoxyethyl]benzene-1,2-diol
CID 130658137
(2S)-2-(3,4-dihydroxyphenyl)pentanamide
CID 5324670
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
(1S)-1-(3,4-dibromophenyl)butan-1-amine
CID 130739510

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminobutyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-1-aminobutyl]benzene-1,2-diol (CID 130624764) is 4-[(1R)-1-aminobutyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-1-aminobutyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-1-aminobutyl]benzene-1,2-diol is CCC[C@@H](N)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R)-1-aminobutyl]benzene-1,2-diol?
The InChIKey is LWJTWAZKBUCNGN-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-3-8(11)7-4-5-9(12)10(13)6-7/h4-6,8,12-13H,2-3,11H2,1H3/t8-/m1/s1.
What are the key properties of 4-[(1R)-1-aminobutyl]benzene-1,2-diol?
4-[(1R)-1-aminobutyl]benzene-1,2-diol has a molecular weight of 181.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminobutyl]benzene-1,2-diol is sourced from PubChem (CID 130624764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).