(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride

C12H19ClFNO — CID 171230236

IUPAC(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cccc(F)c1[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-8(2)7-10(14)12-9(13)5-4-6-11(12)15-3;/h4-6,8,10H,7,14H2,1-3H3;1H/t10-;/m0./s1
InChIKeyJDOBEYIVUZJOME-PPHPATTJSA-N
MW247.74 g/mol
LogP3.30
Rot. Bonds4

About (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171230236) has the molecular formula C12H19ClFNO and a molecular weight of 247.74 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171230236
Molecular FormulaC12H19ClFNO
Molecular Weight247.74 g/mol
Exact Mass247.11
IUPAC Name(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cccc(F)c1[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-8(2)7-10(14)12-9(13)5-4-6-11(12)15-3;/h4-6,8,10H,7,14H2,1-3H3;1H/t10-;/m0./s1
InChIKeyJDOBEYIVUZJOME-PPHPATTJSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171220710
(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171201173
(1S)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethanamine;hydrochloride
CID 171210621
(1S)-1-(2-fluoro-6-methoxyphenyl)propane-1,3-diamine
CID 171230221
1-(2-fluoro-6-methoxyphenyl)-2-phenylethanamine
CID 65434992
(1S)-1-(2-fluoro-6-methoxyphenyl)pentan-1-amine
CID 171230231
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
1-(2-fluoro-6-methoxyphenyl)-4-methylpent-4-en-1-amine
CID 114475528
2-(2-chloro-3-fluorophenyl)-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115983920
1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine
CID 104806950
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171230236) is (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride is COc1cccc(F)c1[C@@H](N)CC(C)C.Cl.
What is the InChIKey of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is JDOBEYIVUZJOME-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18FNO.ClH/c1-8(2)7-10(14)12-9(13)5-4-6-11(12)15-3;/h4-6,8,10H,7,14H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 247.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).