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

C12H19ClFNO — CID 171256902

IUPAC2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@H](N)CC(C)C.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-7(2)6-10(14)11-8(3)4-5-9(13)12(11)15;/h4-5,7,10,15H,6,14H2,1-3H3;1H/t10-;/m1./s1
InChIKeySQXXDFVCMPXCIH-HNCPQSOCSA-N
MW247.74 g/mol
LogP3.31
Rot. Bonds3

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

2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride (PubChem CID 171256902) has the molecular formula C12H19ClFNO and a molecular weight of 247.74 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
PubChem CID171256902
Molecular FormulaC12H19ClFNO
Molecular Weight247.74 g/mol
Exact Mass247.11
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc(F)c(O)c1[C@H](N)CC(C)C.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-7(2)6-10(14)11-8(3)4-5-9(13)12(11)15;/h4-5,7,10,15H,6,14H2,1-3H3;1H/t10-;/m1./s1
InChIKeySQXXDFVCMPXCIH-HNCPQSOCSA-N
XLogP3.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171229290
2-[(1S)-1-amino-2-cyclopropylethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253554
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256863
2-[(1R)-1-amino-2,2-difluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253538
6-[(1R)-1-amino-3-methylbutyl]-2,3-difluorophenol;hydrochloride
CID 171256473
2-[(1S,2R)-1-amino-2-hydroxypropyl]-6-fluoro-3-methylphenol
CID 130655554
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride (CID 171256902) is 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride is Cc1ccc(F)c(O)c1[C@H](N)CC(C)C.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride?
The InChIKey is SQXXDFVCMPXCIH-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H18FNO.ClH/c1-7(2)6-10(14)11-8(3)4-5-9(13)12(11)15;/h4-5,7,10,15H,6,14H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride?
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride has a molecular weight of 247.74 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171256902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).