4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline

C17H17N — CID 89165666

IUPAC4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline
SMILESCc1ccc(/C=C/C=C/c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17N/c1-14-6-8-15(9-7-14)4-2-3-5-16-10-12-17(18)13-11-16/h2-13H,18H2,1H3/b4-2+,5-3+
InChIKeyDFOAYHFRFBNBKN-ZUVMSYQZSA-N
MW235.33 g/mol
LogP4.30
Rot. Bonds3

About 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline

4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline (PubChem CID 89165666) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline
PubChem CID89165666
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline
SMILESCc1ccc(/C=C/C=C/c2ccc(N)cc2)cc1
InChIInChI=1S/C17H17N/c1-14-6-8-15(9-7-14)4-2-3-5-16-10-12-17(18)13-11-16/h2-13H,18H2,1H3/b4-2+,5-3+
InChIKeyDFOAYHFRFBNBKN-ZUVMSYQZSA-N
XLogP4.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.30
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'}

Analyze 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol
CID 89165670
4-[4-(4-methylphenyl)buta-1,3-dienyl]phenol
CID 87425519
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
CID 173375065
CID 173375065
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
4-buta-1,3-dienylaniline
CID 59878075
methyl-[4-[4-(4-methylphenyl)buta-1,3-dienyl]phenyl]diazene
CID 59911946
ethane;4-(4-methylphenyl)aniline
CID 142892908
(4-methylphenyl) (E)-3-(4-aminophenyl)prop-2-enoate
CID 149241121

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline?
The IUPAC name of 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline (CID 89165666) is 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline.
What is the SMILES notation for 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline?
The canonical SMILES for 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline is Cc1ccc(/C=C/C=C/c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline?
The InChIKey is DFOAYHFRFBNBKN-ZUVMSYQZSA-N. The full InChI is InChI=1S/C17H17N/c1-14-6-8-15(9-7-14)4-2-3-5-16-10-12-17(18)13-11-16/h2-13H,18H2,1H3/b4-2+,5-3+.
What are the key properties of 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline?
4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline has a molecular weight of 235.33 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline is sourced from PubChem (CID 89165666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).