2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride

C12H19ClFNO — CID 171257323

IUPAC2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)C(C)(C)C)c1O.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-7-5-6-8(13)9(10(7)15)11(14)12(2,3)4;/h5-6,11,15H,14H2,1-4H3;1H/t11-;/m0./s1
InChIKeyMSJRVSFUYRLEGI-MERQFXBCSA-N
MW247.74 g/mol
LogP3.31
Rot. Bonds1

About 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride

2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride (PubChem CID 171257323) has the molecular formula C12H19ClFNO and a molecular weight of 247.74 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
PubChem CID171257323
Molecular FormulaC12H19ClFNO
Molecular Weight247.74 g/mol
Exact Mass247.11
IUPAC Name2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)C(C)(C)C)c1O.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-7-5-6-8(13)9(10(7)15)11(14)12(2,3)4;/h5-6,11,15H,14H2,1-4H3;1H/t11-;/m0./s1
InChIKeyMSJRVSFUYRLEGI-MERQFXBCSA-N
XLogP3.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 53.31
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-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
CID 130061204
2-[(1R)-1-amino-3-hydroxypropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257305
2-[(R)-amino(cyclopropyl)methyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257306
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
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
2-[(1R)-1-amino-2-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride (CID 171257323) is 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride is Cc1ccc(F)c([C@H](N)C(C)(C)C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride?
The InChIKey is MSJRVSFUYRLEGI-MERQFXBCSA-N. The full InChI is InChI=1S/C12H18FNO.ClH/c1-7-5-6-8(13)9(10(7)15)11(14)12(2,3)4;/h5-6,11,15H,14H2,1-4H3;1H/t11-;/m0./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride?
2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride has a molecular weight of 247.74 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171257323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).