2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol

C31H46N2O — CID 139158905

IUPAC2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol
SMILESC/C(=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H46N2O/c1-19(2)24-14-13-15-25(20(3)4)28(24)33-22(6)16-21(5)32-27-18-23(30(7,8)9)17-26(29(27)34)31(10,11)12/h13-20,32,34H,1-12H3/b21-16+,33-22+
InChIKeyYMMYMCHFSRNPPI-SXPNRKCGSA-N
MW462.72 g/mol
LogP9.34
Rot. Bonds6

About 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol

2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol (PubChem CID 139158905) has the molecular formula C31H46N2O and a molecular weight of 462.72 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol
PubChem CID139158905
Molecular FormulaC31H46N2O
Molecular Weight462.72 g/mol
Exact Mass462.36
IUPAC Name2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol
SMILESC/C(=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H46N2O/c1-19(2)24-14-13-15-25(20(3)4)28(24)33-22(6)16-21(5)32-27-18-23(30(7,8)9)17-26(29(27)34)31(10,11)12/h13-20,32,34H,1-12H3/b21-16+,33-22+
InChIKeyYMMYMCHFSRNPPI-SXPNRKCGSA-N
XLogP9.34
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
CID 162408249
2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]phenol
CID 139199827
bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
CID 139130538
2-methyl-N-[(Z)-4-(2-methyl-6-propan-2-ylphenyl)iminopent-2-en-2-yl]-6-propan-2-ylaniline
CID 101126797
2-propan-2-yl-N-[(Z)-4-(2-propan-2-yl-6-propylphenyl)iminopent-2-en-2-yl]-6-propylaniline
CID 101126796
copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide
CID 139133972
CID 139137651
CID 139137651
[2,6-di(propan-2-yl)phenyl]-[(E)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
CID 177489301
4-bromo-N-(3,5-ditert-butyl-2-hydroxyphenyl)benzamide
CID 56698589
N-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-tritert-butylphenyl)phosphanylmethanimine
CID 102325221
bis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide);bis(palladium(2+));diacetate
CID 139128645
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol (CID 139158905) is 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol is C/C(=C\C(C)=N\c1c(C(C)C)cccc1C(C)C)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol?
The InChIKey is YMMYMCHFSRNPPI-SXPNRKCGSA-N. The full InChI is InChI=1S/C31H46N2O/c1-19(2)24-14-13-15-25(20(3)4)28(24)33-22(6)16-21(5)32-27-18-23(30(7,8)9)17-26(29(27)34)31(10,11)12/h13-20,32,34H,1-12H3/b21-16+,33-22+.
What are the key properties of 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol?
2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol has a molecular weight of 462.72 g/mol, XLogP of 9.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol is sourced from PubChem (CID 139158905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).