methyl 4-amino-3-(3-ethoxypropoxy)benzoate

C13H19NO4 — CID 65180377

IUPACmethyl 4-amino-3-(3-ethoxypropoxy)benzoate
SMILESCCOCCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C13H19NO4/c1-3-17-7-4-8-18-12-9-10(13(15)16-2)5-6-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyJUVXJHODZZMUCG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.86
Rot. Bonds7

About methyl 4-amino-3-(3-ethoxypropoxy)benzoate

methyl 4-amino-3-(3-ethoxypropoxy)benzoate (PubChem CID 65180377) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-amino-3-(3-ethoxypropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-ethoxypropoxy)benzoate
PubChem CID65180377
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 4-amino-3-(3-ethoxypropoxy)benzoate
SMILESCCOCCCOc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C13H19NO4/c1-3-17-7-4-8-18-12-9-10(13(15)16-2)5-6-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyJUVXJHODZZMUCG-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 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 43380196
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
methyl 4-amino-3-methoxybenzoate
CID 602411
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
4-amino-3-[3-(2-methoxyethoxy)propoxy]-N,N-dimethylbenzamide
CID 103400871

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-ethoxypropoxy)benzoate?
The IUPAC name of methyl 4-amino-3-(3-ethoxypropoxy)benzoate (CID 65180377) is methyl 4-amino-3-(3-ethoxypropoxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(3-ethoxypropoxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(3-ethoxypropoxy)benzoate is CCOCCCOc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-(3-ethoxypropoxy)benzoate?
The InChIKey is JUVXJHODZZMUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-17-7-4-8-18-12-9-10(13(15)16-2)5-6-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of methyl 4-amino-3-(3-ethoxypropoxy)benzoate?
methyl 4-amino-3-(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 4-amino-3-(3-ethoxypropoxy)benzoate is sourced from PubChem (CID 65180377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).