4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol

C24H28N2O — CID 59364819

IUPAC4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol
SMILESCc1cc(Cc2cc(C)c(NCc3ccc(O)cc3)c(C)c2)cc(C)c1N
InChIInChI=1S/C24H28N2O/c1-15-9-20(10-16(2)23(15)25)13-21-11-17(3)24(18(4)12-21)26-14-19-5-7-22(27)8-6-19/h5-12,26-27H,13-14,25H2,1-4H3
InChIKeyKKKHJQJYSMMAQW-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.41
Rot. Bonds5

About 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol

4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol (PubChem CID 59364819) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol.

Molecular Properties

Compound Name4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol
PubChem CID59364819
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol
SMILESCc1cc(Cc2cc(C)c(NCc3ccc(O)cc3)c(C)c2)cc(C)c1N
InChIInChI=1S/C24H28N2O/c1-15-9-20(10-16(2)23(15)25)13-21-11-17(3)24(18(4)12-21)26-14-19-5-7-22(27)8-6-19/h5-12,26-27H,13-14,25H2,1-4H3
InChIKeyKKKHJQJYSMMAQW-UHFFFAOYSA-N
XLogP5.41
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol
CID 59364838
4-[(4-amino-3-methylanilino)methyl]phenol
CID 23437192
4-[1-[4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylanilino]ethyl]phenol;4-[1-[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]ethyl]phenol;4-[1-[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2-ethyl-6-propan-2-ylanilino]ethyl]phenol;4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol;4-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol;4-[[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]methyl]phenol
CID 160738540
3-[[4-[[4-amino-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)anilino]methyl]phenol
CID 59364880
4-[(2,5-difluoro-4-methylanilino)methyl]phenol
CID 103585182
4-bromo-N-[(4-ethylphenyl)methyl]-2,6-dimethylaniline
CID 63449116
4-[[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]methyl]-2,6-dimethylphenol
CID 22492711
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-[(4-methoxy-3-methylphenyl)methylamino]phenol
CID 43790415
4-[(4-hydroxyphenyl)methyl]phenol
CID 12111
4-[(3,5-ditert-butylanilino)methyl]phenol
CID 175424672
4-[[4-[(4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]-2,6-dimethylphenol
CID 88656560

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol?
The IUPAC name of 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol (CID 59364819) is 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol.
What is the SMILES notation for 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol?
The canonical SMILES for 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol is Cc1cc(Cc2cc(C)c(NCc3ccc(O)cc3)c(C)c2)cc(C)c1N.
What is the InChIKey of 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol?
The InChIKey is KKKHJQJYSMMAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-15-9-20(10-16(2)23(15)25)13-21-11-17(3)24(18(4)12-21)26-14-19-5-7-22(27)8-6-19/h5-12,26-27H,13-14,25H2,1-4H3.
What are the key properties of 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol?
4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol has a molecular weight of 360.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylanilino]methyl]phenol is sourced from PubChem (CID 59364819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).