(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride

C12H19ClFN — CID 171204039

IUPAC(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1cc(C)ccc1F.Cl
InChIInChI=1S/C12H18FN.ClH/c1-4-9(3)12(14)10-7-8(2)5-6-11(10)13;/h5-7,9,12H,4,14H2,1-3H3;1H/t9?,12-;/m1./s1
InChIKeyBZVAPXYANROTJD-ZHWMGRLRSA-N
MW231.74 g/mol
LogP3.60
Rot. Bonds3

About (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride

(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride (PubChem CID 171204039) has the molecular formula C12H19ClFN and a molecular weight of 231.74 g/mol. Its IUPAC name is (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride
PubChem CID171204039
Molecular FormulaC12H19ClFN
Molecular Weight231.74 g/mol
Exact Mass231.12
IUPAC Name(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1cc(C)ccc1F.Cl
InChIInChI=1S/C12H18FN.ClH/c1-4-9(3)12(14)10-7-8(2)5-6-11(10)13;/h5-7,9,12H,4,14H2,1-3H3;1H/t9?,12-;/m1./s1
InChIKeyBZVAPXYANROTJD-ZHWMGRLRSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 79742752
(1R)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072341
(1S)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072344
(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
CID 131455693
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
2-ethoxy-1-(2-fluoro-5-methylphenyl)-2-phenylethanamine
CID 116773330
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001
(1R)-1-(4-chloro-2-methylphenyl)-2-methylbutan-1-amine
CID 130804178
1-(2-fluoro-5-methylphenyl)-2-propoxyethanamine
CID 62789887
2-(difluoromethyl)-1-fluoro-4-methylbenzene;propane-1-thiol
CID 159426539
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propan-1-ol;hydrochloride
CID 171204045

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride (CID 171204039) is (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@@H](N)c1cc(C)ccc1F.Cl.
What is the InChIKey of (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
The InChIKey is BZVAPXYANROTJD-ZHWMGRLRSA-N. The full InChI is InChI=1S/C12H18FN.ClH/c1-4-9(3)12(14)10-7-8(2)5-6-11(10)13;/h5-7,9,12H,4,14H2,1-3H3;1H/t9?,12-;/m1./s1.
What are the key properties of (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride?
(1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride has a molecular weight of 231.74 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171204039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).