(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride

C12H19ClFNO — CID 171241429

IUPAC(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc(F)cc1[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-12(2,3)11(14)9-7-8(13)5-6-10(9)15-4;/h5-7,11H,14H2,1-4H3;1H/t11-;/m1./s1
InChIKeyJRETWMIXNGXMED-RFVHGSKJSA-N
MW247.74 g/mol
LogP3.30
Rot. Bonds2

About (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride

(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride (PubChem CID 171241429) has the molecular formula C12H19ClFNO and a molecular weight of 247.74 g/mol. Its IUPAC name is (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
PubChem CID171241429
Molecular FormulaC12H19ClFNO
Molecular Weight247.74 g/mol
Exact Mass247.11
IUPAC Name(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc(F)cc1[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-12(2,3)11(14)9-7-8(13)5-6-10(9)15-4;/h5-7,11H,14H2,1-4H3;1H/t11-;/m1./s1
InChIKeyJRETWMIXNGXMED-RFVHGSKJSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2,2,2-trifluoro-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 28966440
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262534
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136
amino-(5-fluoro-2-methoxyphenyl)methanethiol
CID 116939436
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 130039782
1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43122340
2-ethoxy-2-ethyl-1-(5-fluoro-2-methoxyphenyl)butan-1-amine
CID 116759493
(1R)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246839
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
(1R)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 171246095
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205367
(1S)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 171224945

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride (CID 171241429) is (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride is COc1ccc(F)cc1[C@@H](N)C(C)(C)C.Cl.
What is the InChIKey of (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
The InChIKey is JRETWMIXNGXMED-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18FNO.ClH/c1-12(2,3)11(14)9-7-8(13)5-6-10(9)15-4;/h5-7,11H,14H2,1-4H3;1H/t11-;/m1./s1.
What are the key properties of (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride?
(1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride has a molecular weight of 247.74 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 171241429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).