2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride

C11H17ClFNO — CID 171205406

IUPAC2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCCC[C@@H](N)c1cc(F)cc(C)c1O.Cl
InChIInChI=1S/C11H16FNO.ClH/c1-3-4-10(13)9-6-8(12)5-7(2)11(9)14;/h5-6,10,14H,3-4,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyJJTLNOHIBKMMTI-HNCPQSOCSA-N
MW233.71 g/mol
LogP3.06
Rot. Bonds3

About 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride

2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride (PubChem CID 171205406) has the molecular formula C11H17ClFNO and a molecular weight of 233.71 g/mol. Its IUPAC name is 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
PubChem CID171205406
Molecular FormulaC11H17ClFNO
Molecular Weight233.71 g/mol
Exact Mass233.10
IUPAC Name2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride
SMILESCCC[C@@H](N)c1cc(F)cc(C)c1O.Cl
InChIInChI=1S/C11H16FNO.ClH/c1-3-4-10(13)9-6-8(12)5-7(2)11(9)14;/h5-6,10,14H,3-4,13H2,1-2H3;1H/t10-;/m1./s1
InChIKeyJJTLNOHIBKMMTI-HNCPQSOCSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.71
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-4-hydroxybutyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205440
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171224987
ethyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171225009
(1S)-1-(4-fluoro-2-methylphenyl)butan-1-amine;hydrochloride
CID 171221352
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
2-[(R)-amino(cyclopropyl)methyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205419
methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride (CID 171205406) is 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride is CCC[C@@H](N)c1cc(F)cc(C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride?
The InChIKey is JJTLNOHIBKMMTI-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H16FNO.ClH/c1-3-4-10(13)9-6-8(12)5-7(2)11(9)14;/h5-6,10,14H,3-4,13H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride?
2-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride has a molecular weight of 233.71 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-[(1R)-1-aminobutyl]-4-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171205406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).