N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine

C29H44F3N3O — CID 155692170

IUPACN,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine
SMILESC/C=C(\C=C(/CC)NC)Nc1cc(COCC(C)C)ccc1C(F)(F)F.C=C(C)C(/C=N/C)=C(C)C
InChIInChI=1S/C20H29F3N2O.C9H15N/c1-6-16(24-5)11-17(7-2)25-19-10-15(13-26-12-14(3)4)8-9-18(19)20(21,22)23;1-7(2)9(6-10-5)8(3)4/h7-11,14,24-25H,6,12-13H2,1-5H3;6H,1H2,2-5H3/b16-11+,17-7+;10-6+
InChIKeyIRNYWNYENROIPU-PKURDGPHSA-N
MW507.69 g/mol
LogP8.31
Rot. Bonds11

About N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine

N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine (PubChem CID 155692170) has the molecular formula C29H44F3N3O and a molecular weight of 507.69 g/mol. Its IUPAC name is N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine.

Molecular Properties

Compound NameN,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine
PubChem CID155692170
Molecular FormulaC29H44F3N3O
Molecular Weight507.69 g/mol
Exact Mass507.34
IUPAC NameN,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine
SMILESC/C=C(\C=C(/CC)NC)Nc1cc(COCC(C)C)ccc1C(F)(F)F.C=C(C)C(/C=N/C)=C(C)C
InChIInChI=1S/C20H29F3N2O.C9H15N/c1-6-16(24-5)11-17(7-2)25-19-10-15(13-26-12-14(3)4)8-9-18(19)20(21,22)23;1-7(2)9(6-10-5)8(3)4/h7-11,14,24-25H,6,12-13H2,1-5H3;6H,1H2,2-5H3/b16-11+,17-7+;10-6+
InChIKeyIRNYWNYENROIPU-PKURDGPHSA-N
XLogP8.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine?
The IUPAC name of N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine (CID 155692170) is N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine.
What is the SMILES notation for N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine?
The canonical SMILES for N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine is C/C=C(\C=C(/CC)NC)Nc1cc(COCC(C)C)ccc1C(F)(F)F.C=C(C)C(/C=N/C)=C(C)C.
What is the InChIKey of N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine?
The InChIKey is IRNYWNYENROIPU-PKURDGPHSA-N. The full InChI is InChI=1S/C20H29F3N2O.C9H15N/c1-6-16(24-5)11-17(7-2)25-19-10-15(13-26-12-14(3)4)8-9-18(19)20(21,22)23;1-7(2)9(6-10-5)8(3)4/h7-11,14,24-25H,6,12-13H2,1-5H3;6H,1H2,2-5H3/b16-11+,17-7+;10-6+.
What are the key properties of N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine?
N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine has a molecular weight of 507.69 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-prop-1-en-2-ylbut-2-en-1-imine;(2E,4E)-5-N-methyl-3-N-[5-(2-methylpropoxymethyl)-2-(trifluoromethyl)phenyl]hepta-2,4-diene-3,5-diamine is sourced from PubChem (CID 155692170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).