4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol

C17H20ClNO — CID 107678593

IUPAC4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
SMILESCC(C)(C)c1ccc(CNc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-17(2,3)13-6-4-12(5-7-13)11-19-14-8-9-16(20)15(18)10-14/h4-10,19-20H,11H2,1-3H3
InChIKeyKDEDSXWVVZWLHG-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.96
Rot. Bonds3

About 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol

4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol (PubChem CID 107678593) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
PubChem CID107678593
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
SMILESCC(C)(C)c1ccc(CNc2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C17H20ClNO/c1-17(2,3)13-6-4-12(5-7-13)11-19-14-8-9-16(20)15(18)10-14/h4-10,19-20H,11H2,1-3H3
InChIKeyKDEDSXWVVZWLHG-UHFFFAOYSA-N
XLogP4.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol 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

4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethylphenol
CID 107677940
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol
CID 107678634
N-[(4-tert-butylphenyl)methyl]-3,4-dimethylaniline
CID 28524513
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
2-chloro-4-(1H-indol-5-ylmethylamino)phenol
CID 107678050
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,2-diol
CID 43721424
4-[(3-chloro-4-methylphenyl)methylamino]-2-methylphenol
CID 106817009

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol?
The IUPAC name of 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol (CID 107678593) is 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol?
The canonical SMILES for 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol is CC(C)(C)c1ccc(CNc2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol?
The InChIKey is KDEDSXWVVZWLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-17(2,3)13-6-4-12(5-7-13)11-19-14-8-9-16(20)15(18)10-14/h4-10,19-20H,11H2,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol?
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol has a molecular weight of 289.81 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol is sourced from PubChem (CID 107678593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).