2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol

C22H31NO2 — CID 101388446

IUPAC2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
SMILESCc1ccc(O)c(NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C22H31NO2/c1-14-8-9-19(24)18(10-14)23-13-15-11-16(21(2,3)4)12-17(20(15)25)22(5,6)7/h8-12,23-25H,13H2,1-7H3
InChIKeyBKWDMUUOGULHGN-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.61
Rot. Bonds3

About 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol

2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol (PubChem CID 101388446) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
PubChem CID101388446
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
SMILESCc1ccc(O)c(NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C22H31NO2/c1-14-8-9-19(24)18(10-14)23-13-15-11-16(21(2,3)4)12-17(20(15)25)22(5,6)7/h8-12,23-25H,13H2,1-7H3
InChIKeyBKWDMUUOGULHGN-UHFFFAOYSA-N
XLogP5.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744
2-(2-tert-butyl-5-methylanilino)phenol
CID 69284004
2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol
CID 167564894
2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol
CID 143795595
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol (CID 101388446) is 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol is Cc1ccc(O)c(NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol?
The InChIKey is BKWDMUUOGULHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-14-8-9-19(24)18(10-14)23-13-15-11-16(21(2,3)4)12-17(20(15)25)22(5,6)7/h8-12,23-25H,13H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol?
2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol has a molecular weight of 341.50 g/mol, XLogP of 5.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol is sourced from PubChem (CID 101388446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).