methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate

C16H17NO4 — CID 61307558

IUPACmethyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C)cc2OC)c(N)c1
InChIInChI=1S/C16H17NO4/c1-10-4-6-14(15(8-10)19-2)21-13-7-5-11(9-12(13)17)16(18)20-3/h4-9H,17H2,1-3H3
InChIKeyWRTZKIONTAYGAX-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.16
Rot. Bonds4

About methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate

methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate (PubChem CID 61307558) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
PubChem CID61307558
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C)cc2OC)c(N)c1
InChIInChI=1S/C16H17NO4/c1-10-4-6-14(15(8-10)19-2)21-13-7-5-11(9-12(13)17)16(18)20-3/h4-9H,17H2,1-3H3
InChIKeyWRTZKIONTAYGAX-UHFFFAOYSA-N
XLogP3.16
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
CID 62674146
3-amino-4-(2,5-dimethylphenoxy)-N-methylbenzamide
CID 83000096
methyl 3-amino-4-(2-ethylphenoxy)benzoate
CID 61306892
methyl 3-amino-4-(2,5-difluorophenoxy)benzoate
CID 63269620
methyl 4-amino-3-methoxybenzoate
CID 602411
carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate
CID 123232367
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate (CID 61307558) is methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate is COC(=O)c1ccc(Oc2ccc(C)cc2OC)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate?
The InChIKey is WRTZKIONTAYGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-4-6-14(15(8-10)19-2)21-13-7-5-11(9-12(13)17)16(18)20-3/h4-9H,17H2,1-3H3.
What are the key properties of methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate?
methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate has a molecular weight of 287.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate is sourced from PubChem (CID 61307558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).