5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline

C26H31N — CID 145223761

IUPAC5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline
SMILESC=C/C=C(C(\C)=C(C)\C=C(/C)c1ccc(C)cc1C)/c1ccc(C)c(N)c1
InChIInChI=1S/C26H31N/c1-8-9-25(23-12-11-18(3)26(27)16-23)22(7)19(4)15-21(6)24-13-10-17(2)14-20(24)5/h8-16H,1,27H2,2-7H3/b21-15+,22-19+,25-9+
InChIKeyPOQOCICPKXLRPT-QVOXUTPJSA-N
MW357.54 g/mol
LogP7.20
Rot. Bonds5

About 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline

5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline (PubChem CID 145223761) has the molecular formula C26H31N and a molecular weight of 357.54 g/mol. Its IUPAC name is 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline
PubChem CID145223761
Molecular FormulaC26H31N
Molecular Weight357.54 g/mol
Exact Mass357.25
IUPAC Name5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline
SMILESC=C/C=C(C(\C)=C(C)\C=C(/C)c1ccc(C)cc1C)/c1ccc(C)c(N)c1
InChIInChI=1S/C26H31N/c1-8-9-25(23-12-11-18(3)26(27)16-23)22(7)19(4)15-21(6)24-13-10-17(2)14-20(24)5/h8-16H,1,27H2,2-7H3/b21-15+,22-19+,25-9+
InChIKeyPOQOCICPKXLRPT-QVOXUTPJSA-N
XLogP7.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702
1,4-dimethylcyclohexane;5-[(3Z,5E,7E)-5,6-dimethyl-8-(2-methyl-4-prop-1-en-2-ylphenyl)nona-1,3,5,7-tetraen-4-yl]-N,N,2-trimethylaniline;ethane;2-methylbut-2-ene
CID 145224111
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;prop-1-ene
CID 143717580
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;ethane;methane
CID 153374164
(1Z)-1-(2,4-dimethylphenyl)buta-1,3-diene-1,2-diol
CID 146991450
2,4-dimethyl-1-[(3Z)-3-(4-methylphenyl)penta-1,3-dien-2-yl]benzene
CID 144777927
3-amino-N-(2,4-dimethylphenyl)-N,4-dimethylbenzamide
CID 62003677
1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene
CID 102501340
(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate
CID 146288783
4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline
CID 144915900
1-[1-(2,4-dimethylphenyl)-4-methylpenta-1,3-dienyl]-2,4-dimethylbenzene
CID 20657013
4-[(2Z,4E)-4-methoxyhepta-2,4,6-trien-3-yl]-3-methylaniline
CID 144650490

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline?
The IUPAC name of 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline (CID 145223761) is 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline.
What is the SMILES notation for 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline?
The canonical SMILES for 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline is C=C/C=C(C(\C)=C(C)\C=C(/C)c1ccc(C)cc1C)/c1ccc(C)c(N)c1.
What is the InChIKey of 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline?
The InChIKey is POQOCICPKXLRPT-QVOXUTPJSA-N. The full InChI is InChI=1S/C26H31N/c1-8-9-25(23-12-11-18(3)26(27)16-23)22(7)19(4)15-21(6)24-13-10-17(2)14-20(24)5/h8-16H,1,27H2,2-7H3/b21-15+,22-19+,25-9+.
What are the key properties of 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline?
5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline has a molecular weight of 357.54 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5E,7E)-8-(2,4-dimethylphenyl)-5,6-dimethylnona-1,3,5,7-tetraen-4-yl]-2-methylaniline is sourced from PubChem (CID 145223761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).