4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline

C16H21N — CID 143639409

IUPAC4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline
SMILESC=CC/C(C)=C(/C=C)CCc1ccc(N)cc1
InChIInChI=1S/C16H21N/c1-4-6-13(3)15(5-2)10-7-14-8-11-16(17)12-9-14/h4-5,8-9,11-12H,1-2,6-7,10,17H2,3H3/b15-13-
InChIKeyKPNVVQACPIZAQB-SQFISAMPSA-N
MW227.35 g/mol
LogP4.28
Rot. Bonds6

About 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline

4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline (PubChem CID 143639409) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline.

Molecular Properties

Compound Name4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline
PubChem CID143639409
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline
SMILESC=CC/C(C)=C(/C=C)CCc1ccc(N)cc1
InChIInChI=1S/C16H21N/c1-4-6-13(3)15(5-2)10-7-14-8-11-16(17)12-9-14/h4-5,8-9,11-12H,1-2,6-7,10,17H2,3H3/b15-13-
InChIKeyKPNVVQACPIZAQB-SQFISAMPSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylbut-3-enyl)aniline
CID 126710999
4-[(Z)-3,6-dimethylideneoct-4-enyl]aniline
CID 145059876
(2Z,3Z)-2-[4-(4-aminophenyl)butan-2-ylidene]hexa-3,5-dienoic acid;ethane;methanamine
CID 142201217
1-(4-aminophenyl)hexan-3-one
CID 116605405
1-(4-aminophenyl)dec-9-en-3-one
CID 107010981
buta-1,3-diene;ethane;4-octylaniline
CID 143848294
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
1-(4-aminophenyl)nonan-3-one
CID 116605500
4-[4-(4-prop-2-enylphenyl)phenyl]aniline
CID 123704346
4-[(E)-2-(4-propylphenyl)ethenyl]aniline
CID 143367381
(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
CID 11368501
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline?
The IUPAC name of 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline (CID 143639409) is 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline.
What is the SMILES notation for 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline?
The canonical SMILES for 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline is C=CC/C(C)=C(/C=C)CCc1ccc(N)cc1.
What is the InChIKey of 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline?
The InChIKey is KPNVVQACPIZAQB-SQFISAMPSA-N. The full InChI is InChI=1S/C16H21N/c1-4-6-13(3)15(5-2)10-7-14-8-11-16(17)12-9-14/h4-5,8-9,11-12H,1-2,6-7,10,17H2,3H3/b15-13-.
What are the key properties of 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline?
4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline has a molecular weight of 227.35 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-ethenyl-4-methylhepta-3,6-dienyl]aniline is sourced from PubChem (CID 143639409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).