2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol

C28H38N2O — CID 122226834

IUPAC2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)N(Cc1ccc2ccccc2n1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O/c1-19(2)30(18-23-14-13-20-11-9-10-12-25(20)29-23)17-21-15-22(27(3,4)5)16-24(26(21)31)28(6,7)8/h9-16,19,31H,17-18H2,1-8H3
InChIKeyAFWAUFUXWYVNLE-UHFFFAOYSA-N
MW418.63 g/mol
LogP6.95
Rot. Bonds5

About 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol

2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol (PubChem CID 122226834) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol
PubChem CID122226834
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC Name2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)N(Cc1ccc2ccccc2n1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O/c1-19(2)30(18-23-14-13-20-11-9-10-12-25(20)29-23)17-21-15-22(27(3,4)5)16-24(26(21)31)28(6,7)8/h9-16,19,31H,17-18H2,1-8H3
InChIKeyAFWAUFUXWYVNLE-UHFFFAOYSA-N
XLogP6.95
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-N-(quinolin-2-ylmethyl)propan-2-amine
CID 20687195
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
2-methyl-1-[methyl(quinolin-2-ylmethyl)amino]propan-2-ol
CID 78995605
ethyl 2-[propan-2-yl(quinolin-2-ylmethyl)amino]acetate
CID 62027380
2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol
CID 27600404
2-[(2R)-2-(3-tert-butylphenyl)propyl]quinoline
CID 160845478
2-[pentan-3-yl(quinolin-2-ylmethyl)amino]ethanol
CID 62016642
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
CID 59265249
(2S)-2-[bis(quinolin-2-ylmethyl)amino]-4-methylsulfanylbutan-1-ol
CID 101237578
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)
CID 157214405

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol (CID 122226834) is 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol is CC(C)N(Cc1ccc2ccccc2n1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is AFWAUFUXWYVNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O/c1-19(2)30(18-23-14-13-20-11-9-10-12-25(20)29-23)17-21-15-22(27(3,4)5)16-24(26(21)31)28(6,7)8/h9-16,19,31H,17-18H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol?
2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 418.63 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 122226834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).