3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine

C18H25FN2 — CID 146410333

IUPAC3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine
SMILESC=CCC(C(=C)NC)N(C)CCc1cc(F)ccc1C=C
InChIInChI=1S/C18H25FN2/c1-6-8-18(14(3)20-4)21(5)12-11-16-13-17(19)10-9-15(16)7-2/h6-7,9-10,13,18,20H,1-3,8,11-12H2,4-5H3
InChIKeyJSAQBEPTXFKEJP-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.62
Rot. Bonds9

About 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine

3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine (PubChem CID 146410333) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine.

Molecular Properties

Compound Name3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine
PubChem CID146410333
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine
SMILESC=CCC(C(=C)NC)N(C)CCc1cc(F)ccc1C=C
InChIInChI=1S/C18H25FN2/c1-6-8-18(14(3)20-4)21(5)12-11-16-13-17(19)10-9-15(16)7-2/h6-7,9-10,13,18,20H,1-3,8,11-12H2,4-5H3
InChIKeyJSAQBEPTXFKEJP-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol
CID 172605306
(2-ethenyl-5-fluorophenyl)methanamine
CID 59132022
2-[2-(2,5-difluorophenyl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115137787
4-[[5-[(3,3-dimethylcyclopentyl)methyl]-2-ethenylphenyl]methyl-methylamino]-5-(methylamino)hex-5-enal
CID 170103159
(1R)-1-(5-fluoro-2-methylphenyl)but-3-en-1-ol
CID 94420605
(2-ethenyl-4-fluorophenyl)methanol
CID 118307012
1-(2,4-difluorophenyl)but-3-en-1-ol
CID 18924035
2-[[2-ethenyl-5-[7-(methylamino)heptyl]phenyl]methyl-methylamino]-N-methylhex-5-enamide
CID 174198783
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003
N-[2-(2,5-difluorophenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141045
2-[(2,4-difluorophenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339685
2-[2-(2,5-difluorophenyl)ethyl-methylamino]ethanol
CID 115216384

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine?
The IUPAC name of 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine (CID 146410333) is 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine.
What is the SMILES notation for 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine?
The canonical SMILES for 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine is C=CCC(C(=C)NC)N(C)CCc1cc(F)ccc1C=C.
What is the InChIKey of 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine?
The InChIKey is JSAQBEPTXFKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-6-8-18(14(3)20-4)21(5)12-11-16-13-17(19)10-9-15(16)7-2/h6-7,9-10,13,18,20H,1-3,8,11-12H2,4-5H3.
What are the key properties of 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine?
3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine has a molecular weight of 288.41 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(2-ethenyl-5-fluorophenyl)ethyl]-2-N,3-N-dimethylhexa-1,5-diene-2,3-diamine is sourced from PubChem (CID 146410333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).