4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane

C15H20BrN — CID 142614749

IUPAC4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane
SMILESC=C/C=C(\C=C/C)Nc1ccc(Br)cc1.CC
InChIInChI=1S/C13H14BrN.C2H6/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13;1-2/h3-10,15H,1H2,2H3;1-2H3/b6-4-,12-5+;
InChIKeyYLMVJLXKYQFQOB-QRGVYOGNSA-N
MW294.24 g/mol
LogP5.53
Rot. Bonds4

About 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane

4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane (PubChem CID 142614749) has the molecular formula C15H20BrN and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane.

Molecular Properties

Compound Name4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane
PubChem CID142614749
Molecular FormulaC15H20BrN
Molecular Weight294.24 g/mol
Exact Mass293.08
IUPAC Name4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane
SMILESC=C/C=C(\C=C/C)Nc1ccc(Br)cc1.CC
InChIInChI=1S/C13H14BrN.C2H6/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13;1-2/h3-10,15H,1H2,2H3;1-2H3/b6-4-,12-5+;
InChIKeyYLMVJLXKYQFQOB-QRGVYOGNSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.24
LogP ≤ 55.53
H-Bond Donors ≤ 51
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 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane?
The IUPAC name of 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane (CID 142614749) is 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane.
What is the SMILES notation for 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane?
The canonical SMILES for 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane is C=C/C=C(\C=C/C)Nc1ccc(Br)cc1.CC.
What is the InChIKey of 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane?
The InChIKey is YLMVJLXKYQFQOB-QRGVYOGNSA-N. The full InChI is InChI=1S/C13H14BrN.C2H6/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13;1-2/h3-10,15H,1H2,2H3;1-2H3/b6-4-,12-5+;.
What are the key properties of 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane?
4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane has a molecular weight of 294.24 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane is sourced from PubChem (CID 142614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).