methyl 2-amino-6-(3-ethoxypropoxy)benzoate

C13H19NO4 — CID 107341819

IUPACmethyl 2-amino-6-(3-ethoxypropoxy)benzoate
SMILESCCOCCCOc1cccc(N)c1C(=O)OC
InChIInChI=1S/C13H19NO4/c1-3-17-8-5-9-18-11-7-4-6-10(14)12(11)13(15)16-2/h4,6-7H,3,5,8-9,14H2,1-2H3
InChIKeyQMPRHVGYXKWMNR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.86
Rot. Bonds7

About methyl 2-amino-6-(3-ethoxypropoxy)benzoate

methyl 2-amino-6-(3-ethoxypropoxy)benzoate (PubChem CID 107341819) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-amino-6-(3-ethoxypropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(3-ethoxypropoxy)benzoate
PubChem CID107341819
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-amino-6-(3-ethoxypropoxy)benzoate
SMILESCCOCCCOc1cccc(N)c1C(=O)OC
InChIInChI=1S/C13H19NO4/c1-3-17-8-5-9-18-11-7-4-6-10(14)12(11)13(15)16-2/h4,6-7H,3,5,8-9,14H2,1-2H3
InChIKeyQMPRHVGYXKWMNR-UHFFFAOYSA-N
XLogP1.86
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-(3-methoxypropoxy)benzoate
CID 107341764
methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
CID 107341796
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
2-amino-6-(2-ethoxyethoxy)benzoic acid
CID 107341443
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
methyl 2-amino-6-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoate
CID 107341890
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
methyl 2-(3-aminooxypropoxy)-6-hydroxybenzoate
CID 141342760

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(3-ethoxypropoxy)benzoate?
The IUPAC name of methyl 2-amino-6-(3-ethoxypropoxy)benzoate (CID 107341819) is methyl 2-amino-6-(3-ethoxypropoxy)benzoate.
What is the SMILES notation for methyl 2-amino-6-(3-ethoxypropoxy)benzoate?
The canonical SMILES for methyl 2-amino-6-(3-ethoxypropoxy)benzoate is CCOCCCOc1cccc(N)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-6-(3-ethoxypropoxy)benzoate?
The InChIKey is QMPRHVGYXKWMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-8-5-9-18-11-7-4-6-10(14)12(11)13(15)16-2/h4,6-7H,3,5,8-9,14H2,1-2H3.
What are the key properties of methyl 2-amino-6-(3-ethoxypropoxy)benzoate?
methyl 2-amino-6-(3-ethoxypropoxy)benzoate has a molecular weight of 253.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(3-ethoxypropoxy)benzoate is sourced from PubChem (CID 107341819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).