methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate

C21H27NO3 — CID 10545197

IUPACmethyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO3/c1-21(2,3)18-11-9-16(10-12-18)19(13-22)25-14-15-5-7-17(8-6-15)20(23)24-4/h5-12,19H,13-14,22H2,1-4H3
InChIKeyVCDWIKZWYSJIJR-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.99
Rot. Bonds6

About methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate

methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate (PubChem CID 10545197) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate
PubChem CID10545197
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27NO3/c1-21(2,3)18-11-9-16(10-12-18)19(13-22)25-14-15-5-7-17(8-6-15)20(23)24-4/h5-12,19H,13-14,22H2,1-4H3
InChIKeyVCDWIKZWYSJIJR-UHFFFAOYSA-N
XLogP3.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate 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

methyl 4-[[2-amino-1-(4-cyclohexylphenyl)ethoxy]methyl]benzoate
CID 10595141
methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
CID 90179776
methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate
CID 138489249
methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
CID 89207897
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate (CID 10545197) is methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate?
The InChIKey is VCDWIKZWYSJIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)18-11-9-16(10-12-18)19(13-22)25-14-15-5-7-17(8-6-15)20(23)24-4/h5-12,19H,13-14,22H2,1-4H3.
What are the key properties of methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate?
methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate has a molecular weight of 341.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate is sourced from PubChem (CID 10545197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).