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

C10H15NO3 — CID 55265459

IUPAC2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
SMILESN[C@H](CCCO)c1cc(O)ccc1O
InChIInChI=1S/C10H15NO3/c11-9(2-1-5-12)8-6-7(13)3-4-10(8)14/h3-4,6,9,12-14H,1-2,5,11H2/t9-/m1/s1
InChIKeyKZCUAKDWWMCECM-SECBINFHSA-N
MW197.23 g/mol
LogP0.87
Rot. Bonds4

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

2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol (PubChem CID 55265459) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
PubChem CID55265459
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
SMILESN[C@H](CCCO)c1cc(O)ccc1O
InChIInChI=1S/C10H15NO3/c11-9(2-1-5-12)8-6-7(13)3-4-10(8)14/h3-4,6,9,12-14H,1-2,5,11H2/t9-/m1/s1
InChIKeyKZCUAKDWWMCECM-SECBINFHSA-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
CID 171217158
2-[(1S)-1-amino-4-hydroxybutyl]-4-bromophenol
CID 171218170
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
4-[(1R)-1-amino-4-hydroxybutyl]-3-methoxyphenol
CID 171200778
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210167
2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol
CID 131515495

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol?
The IUPAC name of 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol (CID 55265459) is 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol is N[C@H](CCCO)c1cc(O)ccc1O.
What is the InChIKey of 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol?
The InChIKey is KZCUAKDWWMCECM-SECBINFHSA-N. The full InChI is InChI=1S/C10H15NO3/c11-9(2-1-5-12)8-6-7(13)3-4-10(8)14/h3-4,6,9,12-14H,1-2,5,11H2/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol?
2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-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 2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol is sourced from PubChem (CID 55265459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).