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

C12H17ClFNO — CID 171253554

IUPAC2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)CC1CC1.Cl
InChIInChI=1S/C12H16FNO.ClH/c1-7-2-5-9(13)12(15)11(7)10(14)6-8-3-4-8;/h2,5,8,10,15H,3-4,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyTVHNZSJBPGKNHH-PPHPATTJSA-N
MW245.72 g/mol
LogP3.06
Rot. Bonds3

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

2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride (PubChem CID 171253554) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
PubChem CID171253554
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@@H](N)CC1CC1.Cl
InChIInChI=1S/C12H16FNO.ClH/c1-7-2-5-9(13)12(15)11(7)10(14)6-8-3-4-8;/h2,5,8,10,15H,3-4,6,14H2,1H3;1H/t10-;/m0./s1
InChIKeyTVHNZSJBPGKNHH-PPHPATTJSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
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-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253546
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
2-[(1R)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171259217
2-[(1S)-1-amino-2-cyclopropylethyl]-6-chloro-3-fluorophenol
CID 131417981
2-[(R)-amino(cyclopropyl)methyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257306
2-(1-amino-2-cyclopropylethyl)-6-fluorophenol
CID 55268848
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-cyclopropylethanamine
CID 131293734
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride (CID 171253554) is 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride is Cc1ccc(F)c(O)c1[C@@H](N)CC1CC1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride?
The InChIKey is TVHNZSJBPGKNHH-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16FNO.ClH/c1-7-2-5-9(13)12(15)11(7)10(14)6-8-3-4-8;/h2,5,8,10,15H,3-4,6,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride?
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride has a molecular weight of 245.72 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-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171253554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).