2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline

C41H57NO2 — CID 155335557

IUPAC2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline
SMILESC=C(c1cc(CCCC)c(OC)c(CCCC)c1)c1cc(C)cc(C(=C)c2cc(CCCC)c(OC)c(CCCC)c2)c1N
InChIInChI=1S/C41H57NO2/c1-10-14-18-31-24-35(25-32(19-15-11-2)40(31)43-8)29(6)37-22-28(5)23-38(39(37)42)30(7)36-26-33(20-16-12-3)41(44-9)34(27-36)21-17-13-4/h22-27H,6-7,10-21,42H2,1-5,8-9H3
InChIKeyLHYBVBNYVYBZST-UHFFFAOYSA-N
MW595.91 g/mol
LogP11.09
Rot. Bonds18

About 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline

2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline (PubChem CID 155335557) has the molecular formula C41H57NO2 and a molecular weight of 595.91 g/mol. Its IUPAC name is 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline
PubChem CID155335557
Molecular FormulaC41H57NO2
Molecular Weight595.91 g/mol
Exact Mass595.44
IUPAC Name2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline
SMILESC=C(c1cc(CCCC)c(OC)c(CCCC)c1)c1cc(C)cc(C(=C)c2cc(CCCC)c(OC)c(CCCC)c2)c1N
InChIInChI=1S/C41H57NO2/c1-10-14-18-31-24-35(25-32(19-15-11-2)40(31)43-8)29(6)37-22-28(5)23-38(39(37)42)30(7)36-26-33(20-16-12-3)41(44-9)34(27-36)21-17-13-4/h22-27H,6-7,10-21,42H2,1-5,8-9H3
InChIKeyLHYBVBNYVYBZST-UHFFFAOYSA-N
XLogP11.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.91
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline?
The IUPAC name of 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline (CID 155335557) is 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline.
What is the SMILES notation for 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline?
The canonical SMILES for 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline is C=C(c1cc(CCCC)c(OC)c(CCCC)c1)c1cc(C)cc(C(=C)c2cc(CCCC)c(OC)c(CCCC)c2)c1N.
What is the InChIKey of 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline?
The InChIKey is LHYBVBNYVYBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57NO2/c1-10-14-18-31-24-35(25-32(19-15-11-2)40(31)43-8)29(6)37-22-28(5)23-38(39(37)42)30(7)36-26-33(20-16-12-3)41(44-9)34(27-36)21-17-13-4/h22-27H,6-7,10-21,42H2,1-5,8-9H3.
What are the key properties of 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline?
2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline has a molecular weight of 595.91 g/mol, XLogP of 11.09, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[1-(3,5-dibutyl-4-methoxyphenyl)ethenyl]-4-methylaniline is sourced from PubChem (CID 155335557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).