(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine

C16H24FN — CID 114075399

IUPAC(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
SMILESCCCNC/C(=C/c1cc(F)ccc1C)C(C)C
InChIInChI=1S/C16H24FN/c1-5-8-18-11-15(12(2)3)9-14-10-16(17)7-6-13(14)4/h6-7,9-10,12,18H,5,8,11H2,1-4H3/b15-9-
InChIKeyHSGDITROVVTMLV-DHDCSXOGSA-N
MW249.37 g/mol
LogP4.17
Rot. Bonds6

About (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine

(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine (PubChem CID 114075399) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
PubChem CID114075399
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
SMILESCCCNC/C(=C/c1cc(F)ccc1C)C(C)C
InChIInChI=1S/C16H24FN/c1-5-8-18-11-15(12(2)3)9-14-10-16(17)7-6-13(14)4/h6-7,9-10,12,18H,5,8,11H2,1-4H3/b15-9-
InChIKeyHSGDITROVVTMLV-DHDCSXOGSA-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 (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The IUPAC name of (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine (CID 114075399) is (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine is CCCNC/C(=C/c1cc(F)ccc1C)C(C)C.
What is the InChIKey of (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The InChIKey is HSGDITROVVTMLV-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H24FN/c1-5-8-18-11-15(12(2)3)9-14-10-16(17)7-6-13(14)4/h6-7,9-10,12,18H,5,8,11H2,1-4H3/b15-9-.
What are the key properties of (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-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 (2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 114075399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).