[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone

C21H27NO3 — CID 14751310

IUPAC[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
SMILESCN(CCO)Cc1cc(C(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27NO3/c1-21(2,3)18-13-16(19(24)15-8-6-5-7-9-15)12-17(20(18)25)14-22(4)10-11-23/h5-9,12-13,23,25H,10-11,14H2,1-4H3
InChIKeyUWWBEKNKMHCYGR-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.34
Rot. Bonds6

About [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone

[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone (PubChem CID 14751310) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
PubChem CID14751310
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
SMILESCN(CCO)Cc1cc(C(=O)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H27NO3/c1-21(2,3)18-13-16(19(24)15-8-6-5-7-9-15)12-17(20(18)25)14-22(4)10-11-23/h5-9,12-13,23,25H,10-11,14H2,1-4H3
InChIKeyUWWBEKNKMHCYGR-UHFFFAOYSA-N
XLogP3.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone 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

[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
CID 14751319
benzenesulfonic acid;[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
CID 14751228
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
CID 172523914
CID 172523914
[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone
CID 14751330
CID 6328820
CID 6328820
2,2-dimethylpropane;diphenylmethanone
CID 159191976
(4-chlorophenyl)-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methanone
CID 110168264
2-benzoyl-4-bromo-N-(2-hydroxyethyl)-N-methylbenzamide;[5-bromo-2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
CID 158056558
[[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]-thiophen-2-yloxyphosphoryl] formate
CID 88609501
2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
CID 135896334
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
The IUPAC name of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone (CID 14751310) is [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone is CN(CCO)Cc1cc(C(=O)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
The InChIKey is UWWBEKNKMHCYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)18-13-16(19(24)15-8-6-5-7-9-15)12-17(20(18)25)14-22(4)10-11-23/h5-9,12-13,23,25H,10-11,14H2,1-4H3.
What are the key properties of [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone?
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone has a molecular weight of 341.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 14751310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).