1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine

C13H17F2N — CID 105039225

IUPAC1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(N)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H17F2N/c1-8(2)4-5-13(16)10-6-9(3)11(14)7-12(10)15/h6-7,13H,1,4-5,16H2,2-3H3
InChIKeyKOOGWKSFMFLHBV-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.63
Rot. Bonds4

About 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine

1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine (PubChem CID 105039225) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
PubChem CID105039225
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(N)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H17F2N/c1-8(2)4-5-13(16)10-6-9(3)11(14)7-12(10)15/h6-7,13H,1,4-5,16H2,2-3H3
InChIKeyKOOGWKSFMFLHBV-UHFFFAOYSA-N
XLogP3.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-fluorophenyl)-4-methylpent-4-en-1-amine
CID 114474679
1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
CID 79724390
4-methyl-1-(4-methylthiophen-3-yl)pent-4-en-1-amine
CID 114475513
1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820220
1-(3,5-difluorophenyl)-4-methylpent-4-en-1-amine
CID 114474387
1-(3-fluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
CID 114475629
2-amino-2-(2-fluoro-4,5-dimethylphenyl)ethanol
CID 84769051
1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
CID 114752602
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
CID 105039765

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine (CID 105039225) is 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine is C=C(C)CCC(N)c1cc(C)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
The InChIKey is KOOGWKSFMFLHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-8(2)4-5-13(16)10-6-9(3)11(14)7-12(10)15/h6-7,13H,1,4-5,16H2,2-3H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine?
1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine has a molecular weight of 225.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine is sourced from PubChem (CID 105039225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).