2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine

C24H37FN2 — CID 138711219

IUPAC2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine
SMILESC=CNCCC(F)(CCCC(C)(C)C)CNC1CC1/C=C/c1ccccc1
InChIInChI=1S/C24H37FN2/c1-5-26-17-16-24(25,15-9-14-23(2,3)4)19-27-22-18-21(22)13-12-20-10-7-6-8-11-20/h5-8,10-13,21-22,26-27H,1,9,14-19H2,2-4H3/b13-12+
InChIKeyZAMQQFXQHKJFEK-OUKQBFOZSA-N
MW372.57 g/mol
LogP5.73
Rot. Bonds12

About 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine

2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine (PubChem CID 138711219) has the molecular formula C24H37FN2 and a molecular weight of 372.57 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine
PubChem CID138711219
Molecular FormulaC24H37FN2
Molecular Weight372.57 g/mol
Exact Mass372.29
IUPAC Name2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine
SMILESC=CNCCC(F)(CCCC(C)(C)C)CNC1CC1/C=C/c1ccccc1
InChIInChI=1S/C24H37FN2/c1-5-26-17-16-24(25,15-9-14-23(2,3)4)19-27-22-18-21(22)13-12-20-10-7-6-8-11-20/h5-8,10-13,21-22,26-27H,1,9,14-19H2,2-4H3/b13-12+
InChIKeyZAMQQFXQHKJFEK-OUKQBFOZSA-N
XLogP5.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine?
The IUPAC name of 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine (CID 138711219) is 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine?
The canonical SMILES for 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine is C=CNCCC(F)(CCCC(C)(C)C)CNC1CC1/C=C/c1ccccc1.
What is the InChIKey of 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine?
The InChIKey is ZAMQQFXQHKJFEK-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H37FN2/c1-5-26-17-16-24(25,15-9-14-23(2,3)4)19-27-22-18-21(22)13-12-20-10-7-6-8-11-20/h5-8,10-13,21-22,26-27H,1,9,14-19H2,2-4H3/b13-12+.
What are the key properties of 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine?
2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine has a molecular weight of 372.57 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-N'-ethenyl-2-fluoro-N-[2-[(E)-2-phenylethenyl]cyclopropyl]butane-1,4-diamine is sourced from PubChem (CID 138711219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).