4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid

C13H19NO4 — CID 12540204

IUPAC4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid
SMILESCC(C)NCC(O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyWONQRVASZHJNFS-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.12
Rot. Bonds7

About 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid

4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid (PubChem CID 12540204) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid
PubChem CID12540204
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid
SMILESCC(C)NCC(O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyWONQRVASZHJNFS-UHFFFAOYSA-N
XLogP1.12
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid?
The IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid (CID 12540204) is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid.
What is the SMILES notation for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid?
The canonical SMILES for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid is CC(C)NCC(O)COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid?
The InChIKey is WONQRVASZHJNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)14-7-11(15)8-18-12-5-3-10(4-6-12)13(16)17/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid?
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoic acid is sourced from PubChem (CID 12540204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).