4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol

C34H47NO — CID 143140047

IUPAC4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol
SMILESC=C(N)CC(=C(C)C)c1cc(C)ccc1C.C=C(O)c1ccc(CC)cc1.C=C/C=C(\C=C/C)CC
InChIInChI=1S/C15H21N.C10H12O.C9H14/c1-10(2)14(9-13(5)16)15-8-11(3)6-7-12(15)4;1-3-9-4-6-10(7-5-9)8(2)11;1-4-7-9(6-3)8-5-2/h6-8H,5,9,16H2,1-4H3;4-7,11H,2-3H2,1H3;4-5,7-8H,1,6H2,2-3H3/b;;8-5-,9-7-
InChIKeyLFFJFNKAOBCIQG-HLBVTYLMSA-N
MW485.76 g/mol
LogP9.82
Rot. Bonds8

About 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol

4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol (PubChem CID 143140047) has the molecular formula C34H47NO and a molecular weight of 485.76 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol
PubChem CID143140047
Molecular FormulaC34H47NO
Molecular Weight485.76 g/mol
Exact Mass485.37
IUPAC Name4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol
SMILESC=C(N)CC(=C(C)C)c1cc(C)ccc1C.C=C(O)c1ccc(CC)cc1.C=C/C=C(\C=C/C)CC
InChIInChI=1S/C15H21N.C10H12O.C9H14/c1-10(2)14(9-13(5)16)15-8-11(3)6-7-12(15)4;1-3-9-4-6-10(7-5-9)8(2)11;1-4-7-9(6-3)8-5-2/h6-8H,5,9,16H2,1-4H3;4-7,11H,2-3H2,1H3;4-5,7-8H,1,6H2,2-3H3/b;;8-5-,9-7-
InChIKeyLFFJFNKAOBCIQG-HLBVTYLMSA-N
XLogP9.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol?
The IUPAC name of 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol (CID 143140047) is 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol?
The canonical SMILES for 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol is C=C(N)CC(=C(C)C)c1cc(C)ccc1C.C=C(O)c1ccc(CC)cc1.C=C/C=C(\C=C/C)CC.
What is the InChIKey of 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol?
The InChIKey is LFFJFNKAOBCIQG-HLBVTYLMSA-N. The full InChI is InChI=1S/C15H21N.C10H12O.C9H14/c1-10(2)14(9-13(5)16)15-8-11(3)6-7-12(15)4;1-3-9-4-6-10(7-5-9)8(2)11;1-4-7-9(6-3)8-5-2/h6-8H,5,9,16H2,1-4H3;4-7,11H,2-3H2,1H3;4-5,7-8H,1,6H2,2-3H3/b;;8-5-,9-7-.
What are the key properties of 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol?
4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol has a molecular weight of 485.76 g/mol, XLogP of 9.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-5-methylhexa-1,4-dien-2-amine;(3Z,5Z)-4-ethylhepta-1,3,5-triene;1-(4-ethylphenyl)ethenol is sourced from PubChem (CID 143140047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).