(E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine

C36H47N3O — CID 143440941

IUPAC(E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine
SMILESC=C(/C=C(\C)NCc1ccc(CNC)cc1)c1ccccc1C.O=C/C=C/C1=CC=CCC1.[H]/N=C/C(C)=C(C)C
InChIInChI=1S/C21H26N2.C9H10O.C6H11N/c1-16-7-5-6-8-21(16)17(2)13-18(3)23-15-20-11-9-19(10-12-20)14-22-4;10-8-4-7-9-5-2-1-3-6-9;1-5(2)6(3)4-7/h5-13,22-23H,2,14-15H2,1,3-4H3;1-2,4-5,7-8H,3,6H2;4,7H,1-3H3/b18-13+;2*7-4+
InChIKeyGAZZHTCLKAOEDK-ZLOKBXCISA-N
MW537.79 g/mol
LogP8.43
Rot. Bonds10

About (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine

(E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine (PubChem CID 143440941) has the molecular formula C36H47N3O and a molecular weight of 537.79 g/mol. Its IUPAC name is (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine.

Molecular Properties

Compound Name(E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine
PubChem CID143440941
Molecular FormulaC36H47N3O
Molecular Weight537.79 g/mol
Exact Mass537.37
IUPAC Name(E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine
SMILESC=C(/C=C(\C)NCc1ccc(CNC)cc1)c1ccccc1C.O=C/C=C/C1=CC=CCC1.[H]/N=C/C(C)=C(C)C
InChIInChI=1S/C21H26N2.C9H10O.C6H11N/c1-16-7-5-6-8-21(16)17(2)13-18(3)23-15-20-11-9-19(10-12-20)14-22-4;10-8-4-7-9-5-2-1-3-6-9;1-5(2)6(3)4-7/h5-13,22-23H,2,14-15H2,1,3-4H3;1-2,4-5,7-8H,3,6H2;4,7H,1-3H3/b18-13+;2*7-4+
InChIKeyGAZZHTCLKAOEDK-ZLOKBXCISA-N
XLogP8.43
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine?
The IUPAC name of (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine (CID 143440941) is (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine.
What is the SMILES notation for (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine?
The canonical SMILES for (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine is C=C(/C=C(\C)NCc1ccc(CNC)cc1)c1ccccc1C.O=C/C=C/C1=CC=CCC1.[H]/N=C/C(C)=C(C)C.
What is the InChIKey of (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine?
The InChIKey is GAZZHTCLKAOEDK-ZLOKBXCISA-N. The full InChI is InChI=1S/C21H26N2.C9H10O.C6H11N/c1-16-7-5-6-8-21(16)17(2)13-18(3)23-15-20-11-9-19(10-12-20)14-22-4;10-8-4-7-9-5-2-1-3-6-9;1-5(2)6(3)4-7/h5-13,22-23H,2,14-15H2,1,3-4H3;1-2,4-5,7-8H,3,6H2;4,7H,1-3H3/b18-13+;2*7-4+.
What are the key properties of (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine?
(E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine has a molecular weight of 537.79 g/mol, XLogP of 8.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enal;2,3-dimethylbut-2-en-1-imine;(2E)-N-[[4-(methylaminomethyl)phenyl]methyl]-4-(2-methylphenyl)penta-2,4-dien-2-amine is sourced from PubChem (CID 143440941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).