2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride

C11H17ClFNO — CID 171253553

IUPAC2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCCC[C@H](N)c1c(C)ccc(F)c1O.Cl
InChIInChI=1S/C11H16FNO.ClH/c1-3-4-9(13)10-7(2)5-6-8(12)11(10)14;/h5-6,9,14H,3-4,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyYVVDFHZIUIFLBA-FVGYRXGTSA-N
MW233.71 g/mol
LogP3.06
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride

2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride (PubChem CID 171253553) has the molecular formula C11H17ClFNO and a molecular weight of 233.71 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
PubChem CID171253553
Molecular FormulaC11H17ClFNO
Molecular Weight233.71 g/mol
Exact Mass233.10
IUPAC Name2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCCC[C@H](N)c1c(C)ccc(F)c1O.Cl
InChIInChI=1S/C11H16FNO.ClH/c1-3-4-9(13)10-7(2)5-6-8(12)11(10)14;/h5-6,9,14H,3-4,13H2,1-2H3;1H/t9-;/m0./s1
InChIKeyYVVDFHZIUIFLBA-FVGYRXGTSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.71
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253554
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-hydroxy-6-methylphenyl)propanoate;hydrochloride
CID 171256907
6-[(1R)-1-aminobutyl]-3-fluoro-2-methylphenol
CID 55274846
2-[(1R)-1-amino-3-hydroxypropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257305
2-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride (CID 171253553) is 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride is CCC[C@H](N)c1c(C)ccc(F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride?
The InChIKey is YVVDFHZIUIFLBA-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H16FNO.ClH/c1-3-4-9(13)10-7(2)5-6-8(12)11(10)14;/h5-6,9,14H,3-4,13H2,1-2H3;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride?
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride has a molecular weight of 233.71 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171253553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).