3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline

C28H35N — CID 143030334

IUPAC3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline
SMILESC=C/C=C\C(C)=C(/C)c1ccc(C(=C)Nc2cc(CC)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C28H35N/c1-9-11-12-20(3)21(4)24-13-15-25(16-14-24)22(5)29-27-18-23(10-2)17-26(19-27)28(6,7)8/h9,11-19,29H,1,5,10H2,2-4,6-8H3/b12-11-,21-20+
InChIKeyLNBBYORYEYAJDI-BHCBCLADSA-N
MW385.60 g/mol
LogP8.16
Rot. Bonds7

About 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline

3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline (PubChem CID 143030334) has the molecular formula C28H35N and a molecular weight of 385.60 g/mol. Its IUPAC name is 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline.

Molecular Properties

Compound Name3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline
PubChem CID143030334
Molecular FormulaC28H35N
Molecular Weight385.60 g/mol
Exact Mass385.28
IUPAC Name3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline
SMILESC=C/C=C\C(C)=C(/C)c1ccc(C(=C)Nc2cc(CC)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C28H35N/c1-9-11-12-20(3)21(4)24-13-15-25(16-14-24)22(5)29-27-18-23(10-2)17-26(19-27)28(6,7)8/h9,11-19,29H,1,5,10H2,2-4,6-8H3/b12-11-,21-20+
InChIKeyLNBBYORYEYAJDI-BHCBCLADSA-N
XLogP8.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 58.16
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 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline?
The IUPAC name of 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline (CID 143030334) is 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline.
What is the SMILES notation for 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline?
The canonical SMILES for 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline is C=C/C=C\C(C)=C(/C)c1ccc(C(=C)Nc2cc(CC)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline?
The InChIKey is LNBBYORYEYAJDI-BHCBCLADSA-N. The full InChI is InChI=1S/C28H35N/c1-9-11-12-20(3)21(4)24-13-15-25(16-14-24)22(5)29-27-18-23(10-2)17-26(19-27)28(6,7)8/h9,11-19,29H,1,5,10H2,2-4,6-8H3/b12-11-,21-20+.
What are the key properties of 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline?
3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline has a molecular weight of 385.60 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethyl-N-[1-[4-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]phenyl]ethenyl]aniline is sourced from PubChem (CID 143030334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).