4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid

C13H17NO4 — CID 82836476

IUPAC4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCC1CCCO1
InChIInChI=1S/C13H17NO4/c1-17-12-5-4-9(13(15)16)7-11(12)14-8-10-3-2-6-18-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyXUQVVEVUQFDSDC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.98
Rot. Bonds5

About 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid

4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 82836476) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID82836476
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCC1CCCO1
InChIInChI=1S/C13H17NO4/c1-17-12-5-4-9(13(15)16)7-11(12)14-8-10-3-2-6-18-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyXUQVVEVUQFDSDC-UHFFFAOYSA-N
XLogP1.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
4-iodo-3-[[(2S)-oxetan-2-yl]methylamino]benzoic acid
CID 175517386
1-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 71883148
4-methoxy-3-(oxolan-2-ylmethoxymethyl)benzoic acid
CID 62023686
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
3,4,5-trimethoxy-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981189
3-(cyclopentylsulfamoyl)-4-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99978317
4-methoxy-3-(oxan-4-ylamino)benzoic acid
CID 55229938
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid (CID 82836476) is 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid is COc1ccc(C(=O)O)cc1NCC1CCCO1.
What is the InChIKey of 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is XUQVVEVUQFDSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12-5-4-9(13(15)16)7-11(12)14-8-10-3-2-6-18-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid?
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 82836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).