(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride

C12H19ClFNO — CID 171209640

IUPAC(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1ccc(F)c([C@H](N)CC(C)C)c1.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13;/h4-5,7-8,12H,6,14H2,1-3H3;1H/t12-;/m1./s1
InChIKeyAYYOYVMAFXKRGP-UTONKHPSSA-N
MW247.74 g/mol
LogP3.30
Rot. Bonds4

About (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride

(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171209640) has the molecular formula C12H19ClFNO and a molecular weight of 247.74 g/mol. Its IUPAC name is (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171209640
Molecular FormulaC12H19ClFNO
Molecular Weight247.74 g/mol
Exact Mass247.11
IUPAC Name(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1ccc(F)c([C@H](N)CC(C)C)c1.Cl
InChIInChI=1S/C12H18FNO.ClH/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13;/h4-5,7-8,12H,6,14H2,1-3H3;1H/t12-;/m1./s1
InChIKeyAYYOYVMAFXKRGP-UTONKHPSSA-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

(2R)-2-amino-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171229266
(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
CID 171229223
(1R)-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 126531407
(1R)-1-(2-fluoro-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171209636
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
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(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
CID 171229245
(4R)-4-amino-4-(2-fluoro-5-methoxyphenyl)butan-1-ol;hydrochloride
CID 171209672
(1S)-1-(2-fluoro-5-methoxyphenyl)hexan-1-amine
CID 171229236
1-(2-fluoro-5-propan-2-ylphenyl)-3-methylbutan-1-amine
CID 83988506
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886
(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219626
2-(1-bromoethyl)-1-fluoro-4-methoxybenzene
CID 130132946

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171209640) is (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride is COc1ccc(F)c([C@H](N)CC(C)C)c1.Cl.
What is the InChIKey of (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is AYYOYVMAFXKRGP-UTONKHPSSA-N. The full InChI is InChI=1S/C12H18FNO.ClH/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13;/h4-5,7-8,12H,6,14H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
(1R)-1-(2-fluoro-5-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 (1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171209640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).