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

C9H13ClFNO — CID 171253947

IUPAC2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
SMILESCc1ccc(F)c([C@H](C)N)c1O.Cl
InChIInChI=1S/C9H12FNO.ClH/c1-5-3-4-7(10)8(6(2)11)9(5)12;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m0./s1
InChIKeyWZXHHTIHDZWLIL-RGMNGODLSA-N
MW205.66 g/mol
LogP2.28
Rot. Bonds1

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

2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride (PubChem CID 171253947) has the molecular formula C9H13ClFNO and a molecular weight of 205.66 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
PubChem CID171253947
Molecular FormulaC9H13ClFNO
Molecular Weight205.66 g/mol
Exact Mass205.07
IUPAC Name2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
SMILESCc1ccc(F)c([C@H](C)N)c1O.Cl
InChIInChI=1S/C9H12FNO.ClH/c1-5-3-4-7(10)8(6(2)11)9(5)12;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m0./s1
InChIKeyWZXHHTIHDZWLIL-RGMNGODLSA-N
XLogP2.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 52.28
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-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257323
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
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-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827
3-[(1R)-1-aminoethyl]-4-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258682
2-[(1R)-1-amino-2-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride (CID 171253947) is 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride is Cc1ccc(F)c([C@H](C)N)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride?
The InChIKey is WZXHHTIHDZWLIL-RGMNGODLSA-N. The full InChI is InChI=1S/C9H12FNO.ClH/c1-5-3-4-7(10)8(6(2)11)9(5)12;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride?
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride has a molecular weight of 205.66 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171253947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).