3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline

C21H23N — CID 145264859

IUPAC3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
SMILESC=C/C(=C\C=C/C)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C21H23N/c1-5-7-9-17(6-2)18-12-14-19(15-13-18)20-10-8-11-21(16-20)22(3)4/h5-16H,2H2,1,3-4H3/b7-5-,17-9+
InChIKeyVBGYAZOHQGFNCY-KXRHHXHKSA-N
MW289.42 g/mol
LogP5.57
Rot. Bonds5

About 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline

3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline (PubChem CID 145264859) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
PubChem CID145264859
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
SMILESC=C/C(=C\C=C/C)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C21H23N/c1-5-7-9-17(6-2)18-12-14-19(15-13-18)20-10-8-11-21(16-20)22(3)4/h5-16H,2H2,1,3-4H3/b7-5-,17-9+
InChIKeyVBGYAZOHQGFNCY-KXRHHXHKSA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline?
The IUPAC name of 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline (CID 145264859) is 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline is C=C/C(=C\C=C/C)c1ccc(-c2cccc(N(C)C)c2)cc1.
What is the InChIKey of 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline?
The InChIKey is VBGYAZOHQGFNCY-KXRHHXHKSA-N. The full InChI is InChI=1S/C21H23N/c1-5-7-9-17(6-2)18-12-14-19(15-13-18)20-10-8-11-21(16-20)22(3)4/h5-16H,2H2,1,3-4H3/b7-5-,17-9+.
What are the key properties of 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline?
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline has a molecular weight of 289.42 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline is sourced from PubChem (CID 145264859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).