methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate

C12H17NO4 — CID 84799543

IUPACmethyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(OC(C)C)c(OC)cc1N
InChIInChI=1S/C12H17NO4/c1-7(2)17-11-5-8(12(14)16-4)9(13)6-10(11)15-3/h5-7H,13H2,1-4H3
InChIKeyTZISJVURQXDUPJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate

methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate (PubChem CID 84799543) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
PubChem CID84799543
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(OC(C)C)c(OC)cc1N
InChIInChI=1S/C12H17NO4/c1-7(2)17-11-5-8(12(14)16-4)9(13)6-10(11)15-3/h5-7H,13H2,1-4H3
InChIKeyTZISJVURQXDUPJ-UHFFFAOYSA-N
XLogP1.85
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.85
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 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
(2-amino-4-methoxy-5-propan-2-yloxyphenyl)-(3,4-dimethoxyphenyl)methanone
CID 10569527
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate
CID 162370002
methyl 6-amino-3,4-dimethoxy-2-propan-2-yloxybenzoate
CID 18470661
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
methyl 2-(2-hydroxyacetyl)oxy-4,5-dimethoxybenzoate
CID 130260315
2-amino-N-hydroxy-4,5-dimethoxybenzamide
CID 11535831
nitro 2-amino-4,5-dimethoxybenzoate
CID 174871974

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate?
The IUPAC name of methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate (CID 84799543) is methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate?
The canonical SMILES for methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate is COC(=O)c1cc(OC(C)C)c(OC)cc1N.
What is the InChIKey of methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate?
The InChIKey is TZISJVURQXDUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(2)17-11-5-8(12(14)16-4)9(13)6-10(11)15-3/h5-7H,13H2,1-4H3.
What are the key properties of methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate?
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate has a molecular weight of 239.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate is sourced from PubChem (CID 84799543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).