4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline

C30H33N — CID 23517903

IUPAC4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline
SMILESCc1ccc(C(=C/C=C/c2ccc(NC3CCCCC3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H33N/c1-23-11-17-26(18-12-23)30(27-19-13-24(2)14-20-27)10-6-7-25-15-21-29(22-16-25)31-28-8-4-3-5-9-28/h6-7,10-22,28,31H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyFNHRQOZBTVVGBF-VOTSOKGWSA-N
MW407.60 g/mol
LogP8.19
Rot. Bonds6

About 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline

4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline (PubChem CID 23517903) has the molecular formula C30H33N and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline.

Molecular Properties

Compound Name4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline
PubChem CID23517903
Molecular FormulaC30H33N
Molecular Weight407.60 g/mol
Exact Mass407.26
IUPAC Name4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline
SMILESCc1ccc(C(=C/C=C/c2ccc(NC3CCCCC3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H33N/c1-23-11-17-26(18-12-23)30(27-19-13-24(2)14-20-27)10-6-7-25-15-21-29(22-16-25)31-28-8-4-3-5-9-28/h6-7,10-22,28,31H,3-5,8-9H2,1-2H3/b7-6+
InChIKeyFNHRQOZBTVVGBF-VOTSOKGWSA-N
XLogP8.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 58.19
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

4,4'-Dioctyldiphenylamine
CID 7569
4,4'-Bis(1,1,3,3-tetramethylbutyl)diphenylamine
CID 85069
Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
CID 82343
4,4'-Methylenebis(N-methylaniline)
CID 15735
N-phenyl-1-(2-phenylethyl)-4-piperidinamine
CID 88890
alpha,alpha'-Dianilino-p-xylene
CID 607368
N-benzyl-4-methylaniline
CID 79403
4,4'-methylenebis[N,N-diethylaniline]
CID 67288
N,N'-Diphenylbenzidine
CID 68280
N-(4-Fluorophenyl)-4-methylbenzylamine
CID 292877
N-(Alpha-allylbenzyl)aniline
CID 478545
US9205085, Msx-183
CID 23656597

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline?
The IUPAC name of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline (CID 23517903) is 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline.
What is the SMILES notation for 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline?
The canonical SMILES for 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline is Cc1ccc(C(=C/C=C/c2ccc(NC3CCCCC3)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline?
The InChIKey is FNHRQOZBTVVGBF-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H33N/c1-23-11-17-26(18-12-23)30(27-19-13-24(2)14-20-27)10-6-7-25-15-21-29(22-16-25)31-28-8-4-3-5-9-28/h6-7,10-22,28,31H,3-5,8-9H2,1-2H3/b7-6+.
What are the key properties of 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline?
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline has a molecular weight of 407.60 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-cyclohexylaniline is sourced from PubChem (CID 23517903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).