2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate

C12H17NO4 — CID 61321259

IUPAC2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCCOCCO)ccc1N
InChIInChI=1S/C12H17NO4/c1-9-8-10(2-3-11(9)13)12(15)17-7-6-16-5-4-14/h2-3,8,14H,4-7,13H2,1H3
InChIKeyBBMDWLGMKCWADZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.74
Rot. Bonds6

About 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate

2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate (PubChem CID 61321259) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
PubChem CID61321259
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCCOCCO)ccc1N
InChIInChI=1S/C12H17NO4/c1-9-8-10(2-3-11(9)13)12(15)17-7-6-16-5-4-14/h2-3,8,14H,4-7,13H2,1H3
InChIKeyBBMDWLGMKCWADZ-UHFFFAOYSA-N
XLogP0.74
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
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

2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
nonyl 4-amino-3-methylbenzoate
CID 63450150
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
2-cyclobutylethyl 4-amino-3-methylbenzoate
CID 106203085
2-hydroxyethyl 4-fluoro-3-methylbenzoate
CID 116862866
2-[2-(4-amino-3-methylphenoxy)ethoxy]ethanol
CID 61069192
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-chloro-4-hydroxybenzoate
CID 56695554
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-(dimethylamino)benzoate
CID 174814731
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate (CID 61321259) is 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate is Cc1cc(C(=O)OCCOCCO)ccc1N.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate?
The InChIKey is BBMDWLGMKCWADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9-8-10(2-3-11(9)13)12(15)17-7-6-16-5-4-14/h2-3,8,14H,4-7,13H2,1H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate?
2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate has a molecular weight of 239.27 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 61321259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).