2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol

C11H15FN2O — CID 171253945

IUPAC2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
SMILESC=C(C)C[C@H](N)c1cc(F)cc(N)c1O
InChIInChI=1S/C11H15FN2O/c1-6(2)3-9(13)8-4-7(12)5-10(14)11(8)15/h4-5,9,15H,1,3,13-14H2,2H3/t9-/m0/s1
InChIKeyAALGCZSOBJENQJ-VIFPVBQESA-N
MW210.25 g/mol
LogP2.08
Rot. Bonds3

About 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol

2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol (PubChem CID 171253945) has the molecular formula C11H15FN2O and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol.

Molecular Properties

Compound Name2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
PubChem CID171253945
Molecular FormulaC11H15FN2O
Molecular Weight210.25 g/mol
Exact Mass210.12
IUPAC Name2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
SMILESC=C(C)C[C@H](N)c1cc(F)cc(N)c1O
InChIInChI=1S/C11H15FN2O/c1-6(2)3-9(13)8-4-7(12)5-10(14)11(8)15/h4-5,9,15H,1,3,13-14H2,2H3/t9-/m0/s1
InChIKeyAALGCZSOBJENQJ-VIFPVBQESA-N
XLogP2.08
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol
CID 171253937
2-amino-6-[(1R)-1-amino-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171253901
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171258847
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
(1R)-1-(3,5-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131002323
(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130985582
6-[(1S)-1-amino-3-methylbut-3-enyl]-2-fluoro-3-methylphenol
CID 131256771
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-3-fluorophenol;hydrochloride
CID 171254074
2-amino-6-[(1S)-1-aminoprop-2-enyl]-4-fluorophenol
CID 130804785
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902
2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
CID 171257243

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol?
The IUPAC name of 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol (CID 171253945) is 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol.
What is the SMILES notation for 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol?
The canonical SMILES for 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol is C=C(C)C[C@H](N)c1cc(F)cc(N)c1O.
What is the InChIKey of 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol?
The InChIKey is AALGCZSOBJENQJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15FN2O/c1-6(2)3-9(13)8-4-7(12)5-10(14)11(8)15/h4-5,9,15H,1,3,13-14H2,2H3/t9-/m0/s1.
What are the key properties of 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol?
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol has a molecular weight of 210.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol is sourced from PubChem (CID 171253945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).