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

C10H15NO3 — CID 171220556

IUPAC3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
SMILESN[C@@H](CCCO)c1cccc(O)c1O
InChIInChI=1S/C10H15NO3/c11-8(4-2-6-12)7-3-1-5-9(13)10(7)14/h1,3,5,8,12-14H,2,4,6,11H2/t8-/m0/s1
InChIKeyJUHQAHPENCETHQ-QMMMGPOBSA-N
MW197.23 g/mol
LogP0.87
Rot. Bonds4

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

3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol (PubChem CID 171220556) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
PubChem CID171220556
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
SMILESN[C@@H](CCCO)c1cccc(O)c1O
InChIInChI=1S/C10H15NO3/c11-8(4-2-6-12)7-3-1-5-9(13)10(7)14/h1,3,5,8,12-14H,2,4,6,11H2/t8-/m0/s1
InChIKeyJUHQAHPENCETHQ-QMMMGPOBSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
CID 171212526
3-[(1R)-1-aminohexyl]benzene-1,2-diol
CID 171200995
3-[(1S)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171220529
3-[(1R)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171200994
3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
CID 131172415
4-amino-4-(2,3-difluorophenyl)butan-1-ol
CID 170171841
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585
2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
CID 55265459
(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
CID 171229471
2-[(1S)-1-amino-4-hydroxybutyl]-4-bromophenol
CID 171218170
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
CID 171217158
2-[(1R)-1-amino-4-hydroxybutyl]-5-fluorophenol
CID 55265560

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol?
The IUPAC name of 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol (CID 171220556) is 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol is N[C@@H](CCCO)c1cccc(O)c1O.
What is the InChIKey of 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol?
The InChIKey is JUHQAHPENCETHQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO3/c11-8(4-2-6-12)7-3-1-5-9(13)10(7)14/h1,3,5,8,12-14H,2,4,6,11H2/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol?
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol has a molecular weight of 197.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol is sourced from PubChem (CID 171220556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).