4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol

C22H30ClNO — CID 90141460

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol
SMILESCc1ccc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)c(Cl)c1
InChIInChI=1S/C22H30ClNO/c1-14-8-9-17(19(23)10-14)18-12-16(21(2,3)4)11-15(20(18)25)13-24-22(5,6)7/h8-12,24-25H,13H2,1-7H3
InChIKeyGKEJCQJZPHTIRA-UHFFFAOYSA-N
MW359.94 g/mol
LogP6.21
Rot. Bonds3

About 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol

4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol (PubChem CID 90141460) has the molecular formula C22H30ClNO and a molecular weight of 359.94 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol
PubChem CID90141460
Molecular FormulaC22H30ClNO
Molecular Weight359.94 g/mol
Exact Mass359.20
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol
SMILESCc1ccc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)c(Cl)c1
InChIInChI=1S/C22H30ClNO/c1-14-8-9-17(19(23)10-14)18-12-16(21(2,3)4)11-15(20(18)25)13-24-22(5,6)7/h8-12,24-25H,13H2,1-7H3
InChIKeyGKEJCQJZPHTIRA-UHFFFAOYSA-N
XLogP6.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.94
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol (CID 90141460) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol is Cc1ccc(-c2cc(C(C)(C)C)cc(CNC(C)(C)C)c2O)c(Cl)c1.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol?
The InChIKey is GKEJCQJZPHTIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO/c1-14-8-9-17(19(23)10-14)18-12-16(21(2,3)4)11-15(20(18)25)13-24-22(5,6)7/h8-12,24-25H,13H2,1-7H3.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol has a molecular weight of 359.94 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol is sourced from PubChem (CID 90141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).