2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine

C33H47N — CID 143458226

IUPAC2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine
SMILESC=C/C=C(/C=C)C(=C)c1cc(C(C)C)ccc1C.CCc1cc(CC(C)CCNC)ccc1C
InChIInChI=1S/C18H22.C15H25N/c1-7-9-16(8-2)15(6)18-12-17(13(3)4)11-10-14(18)5;1-5-15-11-14(7-6-13(15)3)10-12(2)8-9-16-4/h7-13H,1-2,6H2,3-5H3;6-7,11-12,16H,5,8-10H2,1-4H3/b16-9-;
InChIKeyOKMSMXSUSQYILI-LFMIJCLESA-N
MW457.75 g/mol
LogP8.78
Rot. Bonds11

About 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine

2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine (PubChem CID 143458226) has the molecular formula C33H47N and a molecular weight of 457.75 g/mol. Its IUPAC name is 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine
PubChem CID143458226
Molecular FormulaC33H47N
Molecular Weight457.75 g/mol
Exact Mass457.37
IUPAC Name2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine
SMILESC=C/C=C(/C=C)C(=C)c1cc(C(C)C)ccc1C.CCc1cc(CC(C)CCNC)ccc1C
InChIInChI=1S/C18H22.C15H25N/c1-7-9-16(8-2)15(6)18-12-17(13(3)4)11-10-14(18)5;1-5-15-11-14(7-6-13(15)3)10-12(2)8-9-16-4/h7-13H,1-2,6H2,3-5H3;6-7,11-12,16H,5,8-10H2,1-4H3/b16-9-;
InChIKeyOKMSMXSUSQYILI-LFMIJCLESA-N
XLogP8.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.75
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine with MolForge

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Related Compounds

N,3-dimethyl-4-(4-propan-2-ylphenyl)butan-1-amine
CID 79018604
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
5-(3,4-diethylphenyl)-N,3-dimethylpentan-1-amine
CID 113319296
2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene
CID 91170523
N-ethyl-3-methyl-4-(4-propan-2-ylphenyl)butan-1-amine
CID 81019029
N-methyl-N'-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 115197860
2-ethyl-1-[2-(4-propan-2-ylphenyl)prop-2-enyl]-4-prop-2-enylbenzene
CID 169493054
2-ethyl-4-[(E)-2-ethylbut-2-enyl]-1-methylbenzene
CID 144520544
2-ethyl-4-[2-(3-ethyl-4-methylphenyl)ethyl]-1-methylbenzene
CID 123325932
N,3-dimethyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butan-1-amine
CID 116931207
2-ethyl-5-propan-2-ylphenol
CID 45096246
butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane
CID 145135868

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine (CID 143458226) is 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine is C=C/C=C(/C=C)C(=C)c1cc(C(C)C)ccc1C.CCc1cc(CC(C)CCNC)ccc1C.
What is the InChIKey of 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine?
The InChIKey is OKMSMXSUSQYILI-LFMIJCLESA-N. The full InChI is InChI=1S/C18H22.C15H25N/c1-7-9-16(8-2)15(6)18-12-17(13(3)4)11-10-14(18)5;1-5-15-11-14(7-6-13(15)3)10-12(2)8-9-16-4/h7-13H,1-2,6H2,3-5H3;6-7,11-12,16H,5,8-10H2,1-4H3/b16-9-;.
What are the key properties of 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine?
2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine has a molecular weight of 457.75 g/mol, XLogP of 8.78, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-ethenylhexa-1,3,5-trien-2-yl]-1-methyl-4-propan-2-ylbenzene;4-(3-ethyl-4-methylphenyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 143458226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).