2-[(oxolan-3-ylamino)methyl]benzoic acid

C12H15NO3 — CID 103258434

IUPAC2-[(oxolan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1CCOC1
InChIInChI=1S/C12H15NO3/c14-12(15)11-4-2-1-3-9(11)7-13-10-5-6-16-8-10/h1-4,10,13H,5-8H2,(H,14,15)
InChIKeyGYWMUTPHSKIPSO-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.26
Rot. Bonds4

About 2-[(oxolan-3-ylamino)methyl]benzoic acid

2-[(oxolan-3-ylamino)methyl]benzoic acid (PubChem CID 103258434) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(oxolan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(oxolan-3-ylamino)methyl]benzoic acid
PubChem CID103258434
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(oxolan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1CCOC1
InChIInChI=1S/C12H15NO3/c14-12(15)11-4-2-1-3-9(11)7-13-10-5-6-16-8-10/h1-4,10,13H,5-8H2,(H,14,15)
InChIKeyGYWMUTPHSKIPSO-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(oxolan-3-ylamino)methyl]benzoate
CID 80716904
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103254565
2-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
2-chloro-6-[(oxolan-3-ylamino)methyl]phenol
CID 112554992
5-methyl-4-[(oxolan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103258417
2-nitro-6-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251627
[1-[[2-[(oxolan-3-ylamino)methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 86786579
2-[2-[methyl(oxolan-3-yl)amino]-2-oxoethyl]benzoic acid
CID 104601736
N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644

Frequently Asked Questions

What is the IUPAC name of 2-[(oxolan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 2-[(oxolan-3-ylamino)methyl]benzoic acid (CID 103258434) is 2-[(oxolan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(oxolan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(oxolan-3-ylamino)methyl]benzoic acid is O=C(O)c1ccccc1CNC1CCOC1.
What is the InChIKey of 2-[(oxolan-3-ylamino)methyl]benzoic acid?
The InChIKey is GYWMUTPHSKIPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(15)11-4-2-1-3-9(11)7-13-10-5-6-16-8-10/h1-4,10,13H,5-8H2,(H,14,15).
What are the key properties of 2-[(oxolan-3-ylamino)methyl]benzoic acid?
2-[(oxolan-3-ylamino)methyl]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(oxolan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103258434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).