4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine

C16H24FN — CID 79704136

IUPAC4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine
SMILESCC(=CCCNCC(C)C)c1cc(C)cc(F)c1
InChIInChI=1S/C16H24FN/c1-12(2)11-18-7-5-6-14(4)15-8-13(3)9-16(17)10-15/h6,8-10,12,18H,5,7,11H2,1-4H3
InChIKeyKGGMBANCBFEJGM-UHFFFAOYSA-N
MW249.37 g/mol
LogP4.17
Rot. Bonds6

About 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine

4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine (PubChem CID 79704136) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine
PubChem CID79704136
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine
SMILESCC(=CCCNCC(C)C)c1cc(C)cc(F)c1
InChIInChI=1S/C16H24FN/c1-12(2)11-18-7-5-6-14(4)15-8-13(3)9-16(17)10-15/h6,8-10,12,18H,5,7,11H2,1-4H3
InChIKeyKGGMBANCBFEJGM-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine?
The IUPAC name of 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine (CID 79704136) is 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine.
What is the SMILES notation for 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine?
The canonical SMILES for 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine is CC(=CCCNCC(C)C)c1cc(C)cc(F)c1.
What is the InChIKey of 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine?
The InChIKey is KGGMBANCBFEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN/c1-12(2)11-18-7-5-6-14(4)15-8-13(3)9-16(17)10-15/h6,8-10,12,18H,5,7,11H2,1-4H3.
What are the key properties of 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine?
4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine has a molecular weight of 249.37 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylphenyl)-N-(2-methylpropyl)pent-3-en-1-amine is sourced from PubChem (CID 79704136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).