3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride

C11H18ClNO2 — CID 171220532

IUPAC3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)C[C@H](N)c1cccc(O)c1O.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-7(2)6-9(12)8-4-3-5-10(13)11(8)14;/h3-5,7,9,13-14H,6,12H2,1-2H3;1H/t9-;/m0./s1
InChIKeySJFMAJDAMWBSGW-FVGYRXGTSA-N
MW231.72 g/mol
LogP2.57
Rot. Bonds3

About 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride

3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride (PubChem CID 171220532) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
PubChem CID171220532
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride
SMILESCC(C)C[C@H](N)c1cccc(O)c1O.Cl
InChIInChI=1S/C11H17NO2.ClH/c1-7(2)6-9(12)8-4-3-5-10(13)11(8)14;/h3-5,7,9,13-14H,6,12H2,1-2H3;1H/t9-;/m0./s1
InChIKeySJFMAJDAMWBSGW-FVGYRXGTSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[(1R)-1-amino-2-fluoroethyl]benzene-1,2-diol
CID 131172415
3-[(1S)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171220529
3-[(1R)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171200994
6-[(1R)-1-amino-3-methylbutyl]-2,3-difluorophenol;hydrochloride
CID 171256473
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol;hydrochloride
CID 171261358
2-amino-6-[(1R)-1-amino-3-methylbutyl]-3-fluorophenol;hydrochloride
CID 171257409
1-(2,3-dimethylphenyl)-3-methylbutan-1-amine
CID 584234
3-[(1R)-1-aminohexyl]benzene-1,2-diol
CID 171200995
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556
3-[(1R)-1-amino-3-methylbutyl]phenol
CID 130824054

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride (CID 171220532) is 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride is CC(C)C[C@H](N)c1cccc(O)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride?
The InChIKey is SJFMAJDAMWBSGW-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-7(2)6-9(12)8-4-3-5-10(13)11(8)14;/h3-5,7,9,13-14H,6,12H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride?
3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride has a molecular weight of 231.72 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methylbutyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171220532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).