2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol

C12H18FNO — CID 131475415

IUPAC2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
SMILESCc1ccc(F)c([C@@H](N)CC(C)C)c1O
InChIInChI=1S/C12H18FNO/c1-7(2)6-10(14)11-9(13)5-4-8(3)12(11)15/h4-5,7,10,15H,6,14H2,1-3H3/t10-/m0/s1
InChIKeyPLXSBEYCXVLIAG-JTQLQIEISA-N
MW211.28 g/mol
LogP2.89
Rot. Bonds3

About 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol

2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol (PubChem CID 131475415) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
PubChem CID131475415
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
SMILESCc1ccc(F)c([C@@H](N)CC(C)C)c1O
InChIInChI=1S/C12H18FNO/c1-7(2)6-10(14)11-9(13)5-4-8(3)12(11)15/h4-5,7,10,15H,6,14H2,1-3H3/t10-/m0/s1
InChIKeyPLXSBEYCXVLIAG-JTQLQIEISA-N
XLogP2.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.89
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-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256863
2-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171229290
2-[(1R)-1-amino-3-hydroxypropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257305
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974
2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
CID 171258221
2-[(1R)-1-amino-2-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol?
The IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol (CID 131475415) is 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol is Cc1ccc(F)c([C@@H](N)CC(C)C)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol?
The InChIKey is PLXSBEYCXVLIAG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18FNO/c1-7(2)6-10(14)11-9(13)5-4-8(3)12(11)15/h4-5,7,10,15H,6,14H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol?
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol has a molecular weight of 211.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol is sourced from PubChem (CID 131475415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).