1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine

C26H36FN — CID 143955283

IUPAC1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine
SMILESC=C(C)CCCCCNC(=C)c1ccc(C)cc1.CCc1ccc(F)cc1C
InChIInChI=1S/C17H25N.C9H11F/c1-14(2)8-6-5-7-13-18-16(4)17-11-9-15(3)10-12-17;1-3-8-4-5-9(10)6-7(8)2/h9-12,18H,1,4-8,13H2,2-3H3;4-6H,3H2,1-2H3
InChIKeyHKSGOMUCHFPDQI-UHFFFAOYSA-N
MW381.58 g/mol
LogP7.39
Rot. Bonds9

About 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine

1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine (PubChem CID 143955283) has the molecular formula C26H36FN and a molecular weight of 381.58 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine.

Molecular Properties

Compound Name1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine
PubChem CID143955283
Molecular FormulaC26H36FN
Molecular Weight381.58 g/mol
Exact Mass381.28
IUPAC Name1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine
SMILESC=C(C)CCCCCNC(=C)c1ccc(C)cc1.CCc1ccc(F)cc1C
InChIInChI=1S/C17H25N.C9H11F/c1-14(2)8-6-5-7-13-18-16(4)17-11-9-15(3)10-12-17;1-3-8-4-5-9(10)6-7(8)2/h9-12,18H,1,4-8,13H2,2-3H3;4-6H,3H2,1-2H3
InChIKeyHKSGOMUCHFPDQI-UHFFFAOYSA-N
XLogP7.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.58
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine?
The IUPAC name of 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine (CID 143955283) is 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine.
What is the SMILES notation for 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine?
The canonical SMILES for 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine is C=C(C)CCCCCNC(=C)c1ccc(C)cc1.CCc1ccc(F)cc1C.
What is the InChIKey of 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine?
The InChIKey is HKSGOMUCHFPDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N.C9H11F/c1-14(2)8-6-5-7-13-18-16(4)17-11-9-15(3)10-12-17;1-3-8-4-5-9(10)6-7(8)2/h9-12,18H,1,4-8,13H2,2-3H3;4-6H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine?
1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine has a molecular weight of 381.58 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluoro-2-methylbenzene;6-methyl-N-[1-(4-methylphenyl)ethenyl]hept-6-en-1-amine is sourced from PubChem (CID 143955283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).