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

C11H17NO2 — CID 131014556

IUPAC4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
SMILESCC(C)C[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C11H17NO2/c1-7(2)5-10(12)9-4-3-8(13)6-11(9)14/h3-4,6-7,10,13-14H,5,12H2,1-2H3/t10-/m0/s1
InChIKeyXPCSVARHZHLKDM-JTQLQIEISA-N
MW195.26 g/mol
LogP2.14
Rot. Bonds3

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

4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol (PubChem CID 131014556) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
PubChem CID131014556
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
SMILESCC(C)C[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C11H17NO2/c1-7(2)5-10(12)9-4-3-8(13)6-11(9)14/h3-4,6-7,10,13-14H,5,12H2,1-2H3/t10-/m0/s1
InChIKeyXPCSVARHZHLKDM-JTQLQIEISA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-(2,6-dimethylheptan-4-yl)benzene-1,3-diol
CID 25177607
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
CID 171217383
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
4-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]benzene-1,3-diol
CID 171237120
4-[(1R)-1-amino-3-methylbutyl]phenol
CID 130812675
2-(1-hydroxy-3-methylbutyl)benzene-1,4-diol
CID 130034047

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol?
The IUPAC name of 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol (CID 131014556) is 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol is CC(C)C[C@H](N)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol?
The InChIKey is XPCSVARHZHLKDM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(2)5-10(12)9-4-3-8(13)6-11(9)14/h3-4,6-7,10,13-14H,5,12H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol?
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol has a molecular weight of 195.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol is sourced from PubChem (CID 131014556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).