4-[(3,5-ditert-butylanilino)methyl]phenol

C21H29NO — CID 175424672

IUPAC4-[(3,5-ditert-butylanilino)methyl]phenol
SMILESCC(C)(C)c1cc(NCc2ccc(O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H29NO/c1-20(2,3)16-11-17(21(4,5)6)13-18(12-16)22-14-15-7-9-19(23)10-8-15/h7-13,22-23H,14H2,1-6H3
InChIKeyXQSQTGRQPPLRRW-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.60
Rot. Bonds3

About 4-[(3,5-ditert-butylanilino)methyl]phenol

4-[(3,5-ditert-butylanilino)methyl]phenol (PubChem CID 175424672) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[(3,5-ditert-butylanilino)methyl]phenol.

Molecular Properties

Compound Name4-[(3,5-ditert-butylanilino)methyl]phenol
PubChem CID175424672
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name4-[(3,5-ditert-butylanilino)methyl]phenol
SMILESCC(C)(C)c1cc(NCc2ccc(O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H29NO/c1-20(2,3)16-11-17(21(4,5)6)13-18(12-16)22-14-15-7-9-19(23)10-8-15/h7-13,22-23H,14H2,1-6H3
InChIKeyXQSQTGRQPPLRRW-UHFFFAOYSA-N
XLogP5.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(3,5-ditert-butylanilino)methyl]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

4-[(4-amino-3-methylanilino)methyl]phenol
CID 23437192
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
CID 107678593
2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride
CID 139761952
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
4-[(naphthalen-2-ylamino)methyl]phenol
CID 13418576
4-(benzylamino)phenol;hydrochloride
CID 16738613
N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
4-[[(2-fluoro-4-pyridinyl)amino]methyl]phenol
CID 106196676
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butylanilino)methyl]phenol?
The IUPAC name of 4-[(3,5-ditert-butylanilino)methyl]phenol (CID 175424672) is 4-[(3,5-ditert-butylanilino)methyl]phenol.
What is the SMILES notation for 4-[(3,5-ditert-butylanilino)methyl]phenol?
The canonical SMILES for 4-[(3,5-ditert-butylanilino)methyl]phenol is CC(C)(C)c1cc(NCc2ccc(O)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[(3,5-ditert-butylanilino)methyl]phenol?
The InChIKey is XQSQTGRQPPLRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-20(2,3)16-11-17(21(4,5)6)13-18(12-16)22-14-15-7-9-19(23)10-8-15/h7-13,22-23H,14H2,1-6H3.
What are the key properties of 4-[(3,5-ditert-butylanilino)methyl]phenol?
4-[(3,5-ditert-butylanilino)methyl]phenol has a molecular weight of 311.47 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butylanilino)methyl]phenol is sourced from PubChem (CID 175424672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).