1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine

C21H23N — CID 144892717

IUPAC1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine
SMILESC=C(NC)c1cc(C(/C=C\C)=C/C)cc(-c2ccccc2)c1
InChIInChI=1S/C21H23N/c1-5-10-17(6-2)20-13-19(16(3)22-4)14-21(15-20)18-11-8-7-9-12-18/h5-15,22H,3H2,1-2,4H3/b10-5-,17-6+
InChIKeyMFPGYWBLPPPDCY-NJXWOGOQSA-N
MW289.42 g/mol
LogP5.52
Rot. Bonds5

About 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine

1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine (PubChem CID 144892717) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine.

Molecular Properties

Compound Name1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine
PubChem CID144892717
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine
SMILESC=C(NC)c1cc(C(/C=C\C)=C/C)cc(-c2ccccc2)c1
InChIInChI=1S/C21H23N/c1-5-10-17(6-2)20-13-19(16(3)22-4)14-21(15-20)18-11-8-7-9-12-18/h5-15,22H,3H2,1-2,4H3/b10-5-,17-6+
InChIKeyMFPGYWBLPPPDCY-NJXWOGOQSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143094204
N-(4-hexa-2,4-dien-3-ylphenyl)-4-(3-phenylphenyl)aniline
CID 123475710
acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline
CID 143239809
1-[(2E)-penta-2,4-dien-2-yl]-3-[(3Z)-penta-1,3-dien-2-yl]-5-phenylbenzene
CID 142955169
9-(3,5-diphenylphenyl)-10-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-phenylphenyl]anthracene
CID 145174551
1-[3-(3,5-diphenylphenyl)-5-(4-methylphenyl)phenyl]-3-hepta-2,4-dien-3-yl-5-phenylbenzene
CID 123950143
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-methyl-4-phenylaniline
CID 135243485
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine?
The IUPAC name of 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine (CID 144892717) is 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine.
What is the SMILES notation for 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine?
The canonical SMILES for 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine is C=C(NC)c1cc(C(/C=C\C)=C/C)cc(-c2ccccc2)c1.
What is the InChIKey of 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine?
The InChIKey is MFPGYWBLPPPDCY-NJXWOGOQSA-N. The full InChI is InChI=1S/C21H23N/c1-5-10-17(6-2)20-13-19(16(3)22-4)14-21(15-20)18-11-8-7-9-12-18/h5-15,22H,3H2,1-2,4H3/b10-5-,17-6+.
What are the key properties of 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine?
1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine has a molecular weight of 289.42 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-N-methylethenamine is sourced from PubChem (CID 144892717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).