4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid

C15H21NO5 — CID 103257012

IUPAC4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNCC2(O)CCOCC2)cc1
InChIInChI=1S/C15H21NO5/c17-14(18)12-1-3-13(4-2-12)21-10-7-16-11-15(19)5-8-20-9-6-15/h1-4,16,19H,5-11H2,(H,17,18)
InChIKeyUPSZQCMFAYAORN-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.89
Rot. Bonds7

About 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid

4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103257012) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid
PubChem CID103257012
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNCC2(O)CCOCC2)cc1
InChIInChI=1S/C15H21NO5/c17-14(18)12-1-3-13(4-2-12)21-10-7-16-11-15(19)5-8-20-9-6-15/h1-4,16,19H,5-11H2,(H,17,18)
InChIKeyUPSZQCMFAYAORN-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

4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol
CID 81133606
1-[(2-phenoxyethylamino)methyl]cyclopentan-1-ol
CID 65111917
4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid
CID 103259878
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
N'-hydroxy-4-[2-[(1-hydroxycyclopentyl)methylamino]ethoxy]benzenecarboximidamide
CID 77056371
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[2-(2-amino-2-oxoethoxy)ethylamino]ethoxy]benzoic acid
CID 106238465
4-[2-(furan-3-ylmethylamino)ethoxy]benzoic acid
CID 103267862
4-[(2-butoxyethylamino)methyl]oxan-4-ol
CID 81131048

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid (CID 103257012) is 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid is O=C(O)c1ccc(OCCNCC2(O)CCOCC2)cc1.
What is the InChIKey of 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is UPSZQCMFAYAORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c17-14(18)12-1-3-13(4-2-12)21-10-7-16-11-15(19)5-8-20-9-6-15/h1-4,16,19H,5-11H2,(H,17,18).
What are the key properties of 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid?
4-[2-[(4-hydroxyoxan-4-yl)methylamino]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 4-[2-[(4-hydroxyoxan-4-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103257012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).