2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid

C15H21NO5 — CID 106300408

IUPAC2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNC1(CO)CCOCC1
InChIInChI=1S/C15H21NO5/c17-11-15(5-8-20-9-6-15)16-7-10-21-13-4-2-1-3-12(13)14(18)19/h1-4,16-17H,5-11H2,(H,18,19)
InChIKeyPRPOYXPPDTUJLR-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.89
Rot. Bonds7

About 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid

2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid (PubChem CID 106300408) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid
PubChem CID106300408
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNC1(CO)CCOCC1
InChIInChI=1S/C15H21NO5/c17-11-15(5-8-20-9-6-15)16-7-10-21-13-4-2-1-3-12(13)14(18)19/h1-4,16-17H,5-11H2,(H,18,19)
InChIKeyPRPOYXPPDTUJLR-UHFFFAOYSA-N
XLogP0.89
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid
CID 103250909
2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-oxoethyl]benzoic acid
CID 106296960
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzamide
CID 103954290
2-(4-morpholin-4-yl-4-oxobutoxy)benzoic acid
CID 43214310
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-(2-fluorophenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954074
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid (CID 106300408) is 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCNC1(CO)CCOCC1.
What is the InChIKey of 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid?
The InChIKey is PRPOYXPPDTUJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c17-11-15(5-8-20-9-6-15)16-7-10-21-13-4-2-1-3-12(13)14(18)19/h1-4,16-17H,5-11H2,(H,18,19).
What are the key properties of 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid?
2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid has a molecular weight of 295.33 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 106300408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).