(Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine

C20H25N — CID 155206080

IUPAC(Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine
SMILESC=C/C=C(\C=C/C)c1ccc(C=C)c(/C=C(/C)C(C)N)c1
InChIInChI=1S/C20H25N/c1-6-9-18(10-7-2)19-12-11-17(8-3)20(14-19)13-15(4)16(5)21/h6-14,16H,1,3,21H2,2,4-5H3/b10-7-,15-13-,18-9+
InChIKeyPLOKZFLMIPFFOT-SHVDNBJPSA-N
MW279.43 g/mol
LogP5.23
Rot. Bonds6

About (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine

(Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine (PubChem CID 155206080) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine
PubChem CID155206080
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name(Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine
SMILESC=C/C=C(\C=C/C)c1ccc(C=C)c(/C=C(/C)C(C)N)c1
InChIInChI=1S/C20H25N/c1-6-9-18(10-7-2)19-12-11-17(8-3)20(14-19)13-15(4)16(5)21/h6-14,16H,1,3,21H2,2,4-5H3/b10-7-,15-13-,18-9+
InChIKeyPLOKZFLMIPFFOT-SHVDNBJPSA-N
XLogP5.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.23
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 (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine?
The IUPAC name of (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine (CID 155206080) is (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine.
What is the SMILES notation for (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine?
The canonical SMILES for (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine is C=C/C=C(\C=C/C)c1ccc(C=C)c(/C=C(/C)C(C)N)c1.
What is the InChIKey of (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine?
The InChIKey is PLOKZFLMIPFFOT-SHVDNBJPSA-N. The full InChI is InChI=1S/C20H25N/c1-6-9-18(10-7-2)19-12-11-17(8-3)20(14-19)13-15(4)16(5)21/h6-14,16H,1,3,21H2,2,4-5H3/b10-7-,15-13-,18-9+.
What are the key properties of (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine?
(Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine has a molecular weight of 279.43 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-3-methylbut-3-en-2-amine is sourced from PubChem (CID 155206080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).