3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine

C16H24F3N — CID 102753611

IUPAC3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C16H24F3N/c1-5-8-20-15(9-11(2)3)14-7-6-13(10-12(14)4)16(17,18)19/h6-7,10-11,15,20H,5,8-9H2,1-4H3
InChIKeyPBXMCNJSGYQLTQ-UHFFFAOYSA-N
MW287.37 g/mol
LogP5.10
Rot. Bonds6

About 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine

3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine (PubChem CID 102753611) has the molecular formula C16H24F3N and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
PubChem CID102753611
Molecular FormulaC16H24F3N
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC Name3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C16H24F3N/c1-5-8-20-15(9-11(2)3)14-7-6-13(10-12(14)4)16(17,18)19/h6-7,10-11,15,20H,5,8-9H2,1-4H3
InChIKeyPBXMCNJSGYQLTQ-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 60819147
2-cyclopropyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 102758696
N-ethyl-3-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-amine
CID 102755108
2,2-dimethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
CID 102757971
1-(2,4-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 43496303
N-ethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]hexan-1-amine
CID 102758491
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
1-(2,4-dimethylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845635
2-methyl-N-pentan-2-yl-5-(trifluoromethyl)aniline
CID 66481332
1-(2,4-dibromophenyl)-3-methyl-N-propylbutan-1-amine
CID 107944978
1-(4-fluoro-2-methylphenyl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105142781
1-(4-methoxy-2-methylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine
CID 63832189

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
The IUPAC name of 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine (CID 102753611) is 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine.
What is the SMILES notation for 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
The canonical SMILES for 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine is CCCNC(CC(C)C)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
The InChIKey is PBXMCNJSGYQLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N/c1-5-8-20-15(9-11(2)3)14-7-6-13(10-12(14)4)16(17,18)19/h6-7,10-11,15,20H,5,8-9H2,1-4H3.
What are the key properties of 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine?
3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine has a molecular weight of 287.37 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine is sourced from PubChem (CID 102753611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).