3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine

C22H38FN3 — CID 91582284

IUPAC3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine
SMILESCCCCCC(C)(C(C)C)C(N)C=CC(F)=CC(N)C1=CCC=NC1C
InChIInChI=1S/C22H38FN3/c1-6-7-8-13-22(5,16(2)3)21(25)12-11-18(23)15-20(24)19-10-9-14-26-17(19)4/h10-12,14-17,20-21H,6-9,13,24-25H2,1-5H3
InChIKeyZUWUSIHMKNGMSU-UHFFFAOYSA-N
MW363.57 g/mol
LogP5.08
Rot. Bonds10

About 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine

3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine (PubChem CID 91582284) has the molecular formula C22H38FN3 and a molecular weight of 363.57 g/mol. Its IUPAC name is 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine.

Molecular Properties

Compound Name3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine
PubChem CID91582284
Molecular FormulaC22H38FN3
Molecular Weight363.57 g/mol
Exact Mass363.30
IUPAC Name3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine
SMILESCCCCCC(C)(C(C)C)C(N)C=CC(F)=CC(N)C1=CCC=NC1C
InChIInChI=1S/C22H38FN3/c1-6-7-8-13-22(5,16(2)3)21(25)12-11-18(23)15-20(24)19-10-9-14-26-17(19)4/h10-12,14-17,20-21H,6-9,13,24-25H2,1-5H3
InChIKeyZUWUSIHMKNGMSU-UHFFFAOYSA-N
XLogP5.08
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine?
The IUPAC name of 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine (CID 91582284) is 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine.
What is the SMILES notation for 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine?
The canonical SMILES for 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine is CCCCCC(C)(C(C)C)C(N)C=CC(F)=CC(N)C1=CCC=NC1C.
What is the InChIKey of 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine?
The InChIKey is ZUWUSIHMKNGMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN3/c1-6-7-8-13-22(5,16(2)3)21(25)12-11-18(23)15-20(24)19-10-9-14-26-17(19)4/h10-12,14-17,20-21H,6-9,13,24-25H2,1-5H3.
What are the key properties of 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine?
3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine has a molecular weight of 363.57 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-methyl-1-(2-methyl-2,5-dihydropyridin-3-yl)-7-propan-2-yldodeca-2,4-diene-1,6-diamine is sourced from PubChem (CID 91582284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).