2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid

C12H17NO4 — CID 17156841

IUPAC2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCOCCO
InChIInChI=1S/C12H17NO4/c14-6-8-17-7-5-13-9-10-3-1-2-4-11(10)12(15)16/h1-4,13-14H,5-9H2,(H,15,16)
InChIKeyDNIZWJUIMDGOBG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.48
Rot. Bonds8

About 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid

2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid (PubChem CID 17156841) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
PubChem CID17156841
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCOCCO
InChIInChI=1S/C12H17NO4/c14-6-8-17-7-5-13-9-10-3-1-2-4-11(10)12(15)16/h1-4,13-14H,5-9H2,(H,15,16)
InChIKeyDNIZWJUIMDGOBG-UHFFFAOYSA-N
XLogP0.48
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103245961
2-[2-(benzylamino)ethoxy]ethanol;hydrochloride
CID 17155122
3-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103248940
2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
CID 103251682
2-[2-[[2-[2-[2-[[2-(2-hydroxyethoxy)phenyl]methylamino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]ethanol
CID 102444898
2-hydroxybenzoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 70560732
2-[2-(2-hydroxyethoxy)ethylamino]-1-phenylethanone
CID 118894768
2-[(pent-4-ynylamino)methyl]benzoic acid
CID 106222657
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid (CID 17156841) is 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid is O=C(O)c1ccccc1CNCCOCCO.
What is the InChIKey of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid?
The InChIKey is DNIZWJUIMDGOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-6-8-17-7-5-13-9-10-3-1-2-4-11(10)12(15)16/h1-4,13-14H,5-9H2,(H,15,16).
What are the key properties of 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid?
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 17156841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).