2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol

C28H38N2O — CID 87435933

IUPAC2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol
SMILESC=C(/C=C\C(=C/C)Nc1ccccc1)NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O/c1-9-23(30-24-13-11-10-12-14-24)16-15-20(2)29-19-21-17-22(27(3,4)5)18-25(26(21)31)28(6,7)8/h9-18,29-31H,2,19H2,1,3-8H3/b16-15-,23-9+
InChIKeyLYXXIRNUHILBDA-UXPUQQNKSA-N
MW418.63 g/mol
LogP7.16
Rot. Bonds7

About 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol

2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol (PubChem CID 87435933) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol
PubChem CID87435933
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol
SMILESC=C(/C=C\C(=C/C)Nc1ccccc1)NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O/c1-9-23(30-24-13-11-10-12-14-24)16-15-20(2)29-19-21-17-22(27(3,4)5)18-25(26(21)31)28(6,7)8/h9-18,29-31H,2,19H2,1,3-8H3/b16-15-,23-9+
InChIKeyLYXXIRNUHILBDA-UXPUQQNKSA-N
XLogP7.16
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol with MolForge

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Related Compounds

2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
CID 15620960
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride
CID 175288400
2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride
CID 174966466
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
CID 59265249
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
CID 101388446
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
2-tert-butyl-6-[[5-tert-butyl-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-2-(4-methylanilino)phenyl]methyl]-4-methylphenol;toluene
CID 139141778

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol (CID 87435933) is 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol is C=C(/C=C\C(=C/C)Nc1ccccc1)NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol?
The InChIKey is LYXXIRNUHILBDA-UXPUQQNKSA-N. The full InChI is InChI=1S/C28H38N2O/c1-9-23(30-24-13-11-10-12-14-24)16-15-20(2)29-19-21-17-22(27(3,4)5)18-25(26(21)31)28(6,7)8/h9-18,29-31H,2,19H2,1,3-8H3/b16-15-,23-9+.
What are the key properties of 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol?
2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol has a molecular weight of 418.63 g/mol, XLogP of 7.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 87435933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).