3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine

C15H23F2NO2 — CID 79830186

IUPAC3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1c(F)cc(OC)cc1F
InChIInChI=1S/C15H23F2NO2/c1-15(2,5-6-18-7-8-19-3)14-12(16)9-11(20-4)10-13(14)17/h9-10,18H,5-8H2,1-4H3
InChIKeyILKUNLKYHFZMEX-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.88
Rot. Bonds8

About 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine

3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79830186) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79830186
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1c(F)cc(OC)cc1F
InChIInChI=1S/C15H23F2NO2/c1-15(2,5-6-18-7-8-19-3)14-12(16)9-11(20-4)10-13(14)17/h9-10,18H,5-8H2,1-4H3
InChIKeyILKUNLKYHFZMEX-UHFFFAOYSA-N
XLogP2.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-methyl-3-(2,4,6-trifluorophenyl)butan-1-amine
CID 79830845
1,3-difluoro-2-(1-fluoro-2-methylpropan-2-yl)-5-methoxybenzene
CID 70990663
3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103396922
2-(2-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 102878757
5-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 65304274
2-(2,4-difluorophenyl)-4-(2-methoxyethylamino)butan-2-ol
CID 66002495
3-(2,5-dimethylfuran-3-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830598
1-(2,3-difluorophenyl)-4-(2-methoxyethylamino)-2-methylbutan-2-ol
CID 66003267
3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79992461
3-(2,6-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023147
5-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
CID 65304076
3-methoxy-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103019869

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79830186) is 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCCC(C)(C)c1c(F)cc(OC)cc1F.
What is the InChIKey of 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is ILKUNLKYHFZMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-15(2,5-6-18-7-8-19-3)14-12(16)9-11(20-4)10-13(14)17/h9-10,18H,5-8H2,1-4H3.
What are the key properties of 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 287.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79830186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).