1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine

C12H17F2NO — CID 105149316

IUPAC1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)CC(N)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NO/c1-8(7-16-2)6-11(15)12-9(13)4-3-5-10(12)14/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyWRVGCSBRDTXQJI-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.64
Rot. Bonds5

About 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine

1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine (PubChem CID 105149316) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine
PubChem CID105149316
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)CC(N)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NO/c1-8(7-16-2)6-11(15)12-9(13)4-3-5-10(12)14/h3-5,8,11H,6-7,15H2,1-2H3
InChIKeyWRVGCSBRDTXQJI-UHFFFAOYSA-N
XLogP2.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171230236
2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188889
N-[1-(2,6-difluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 43191829
1-(2-chloro-6-fluorophenyl)-5-methoxy-N,4-dimethylpentan-2-amine
CID 105106068
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-methoxy-2-methylpropan-1-amine
CID 112700304
3-amino-1-(2,6-difluorophenyl)-5-methoxypentan-1-ol
CID 113359747
(1R)-1-(2,6-difluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171223663
1-(1-benzofuran-2-yl)-4-methoxy-3-methylbutan-1-amine
CID 105184765
(1R)-2-methoxy-1-(2,4,6-trifluorophenyl)ethanamine
CID 131142487
(1S)-2-methoxy-1-(2,4,6-trifluorophenyl)ethanamine
CID 130731385
1-(2,6-difluorophenyl)butan-1-amine;hydrochloride
CID 86262880
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine (CID 105149316) is 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine is COCC(C)CC(N)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
The InChIKey is WRVGCSBRDTXQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(7-16-2)6-11(15)12-9(13)4-3-5-10(12)14/h3-5,8,11H,6-7,15H2,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine?
1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-4-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 105149316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).