methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate

C17H19NO3 — CID 61029764

IUPACmethyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(C)cc(C)c2)c(N)c1
InChIInChI=1S/C17H19NO3/c1-11-6-12(2)8-13(7-11)10-21-16-5-4-14(9-15(16)18)17(19)20-3/h4-9H,10,18H2,1-3H3
InChIKeyDAATXIWGGINZNT-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.25
Rot. Bonds4

About methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate

methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate (PubChem CID 61029764) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
PubChem CID61029764
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(C)cc(C)c2)c(N)c1
InChIInChI=1S/C17H19NO3/c1-11-6-12(2)8-13(7-11)10-21-16-5-4-14(9-15(16)18)17(19)20-3/h4-9H,10,18H2,1-3H3
InChIKeyDAATXIWGGINZNT-UHFFFAOYSA-N
XLogP3.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(3-methylphenyl)methoxy]benzoate
CID 43380191
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
methyl 3-amino-4-propoxybenzoate
CID 43380309
propyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057351
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790
methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
CID 43380272
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
3-amino-N-ethyl-4-[(4-methylphenyl)methoxy]benzamide
CID 82070214
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate (CID 61029764) is methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate is COC(=O)c1ccc(OCc2cc(C)cc(C)c2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate?
The InChIKey is DAATXIWGGINZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11-6-12(2)8-13(7-11)10-21-16-5-4-14(9-15(16)18)17(19)20-3/h4-9H,10,18H2,1-3H3.
What are the key properties of methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate?
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate has a molecular weight of 285.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate is sourced from PubChem (CID 61029764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).