4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride

C11H16ClNO2 — CID 171217616

IUPAC4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-7(2)5-9(12)8-3-4-10(13)11(14)6-8;/h3-4,6,9,13-14H,1,5,12H2,2H3;1H/t9-;/m0./s1
InChIKeyIFWNXWHREKMDOC-FVGYRXGTSA-N
MW229.71 g/mol
LogP2.49
Rot. Bonds3

About 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride

4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride (PubChem CID 171217616) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
PubChem CID171217616
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-7(2)5-9(12)8-3-4-10(13)11(14)6-8;/h3-4,6,9,13-14H,1,5,12H2,2H3;1H/t9-;/m0./s1
InChIKeyIFWNXWHREKMDOC-FVGYRXGTSA-N
XLogP2.49
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-amino-3-methylbut-3-enyl]-2-fluorophenol;hydrochloride
CID 171198768
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-ethoxyphenol;hydrochloride
CID 171220395
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
6-[(1R)-1-amino-3-methylbut-3-enyl]naphthalen-2-ol;hydrochloride
CID 171201666
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
(1S)-3-methyl-1-(4-methylphenyl)but-3-en-1-amine
CID 130989094
4-[(1R)-1-amino-3-methylbut-3-enyl]-2,6-dimethylphenol;hydrochloride
CID 171205077
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
(1S)-1-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
(1R)-1-(3-chloro-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 130856721

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride (CID 171217616) is 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride is C=C(C)C[C@H](N)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride?
The InChIKey is IFWNXWHREKMDOC-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-7(2)5-9(12)8-3-4-10(13)11(14)6-8;/h3-4,6,9,13-14H,1,5,12H2,2H3;1H/t9-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride?
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 2.49, 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-methylbut-3-enyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 171217616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).