3-[(oxan-3-ylamino)methyl]benzoic acid

C13H17NO3 — CID 103251620

IUPAC3-[(oxan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCOC2)c1
InChIInChI=1S/C13H17NO3/c15-13(16)11-4-1-3-10(7-11)8-14-12-5-2-6-17-9-12/h1,3-4,7,12,14H,2,5-6,8-9H2,(H,15,16)
InChIKeyOBZCPRBCZYXDAJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.65
Rot. Bonds4

About 3-[(oxan-3-ylamino)methyl]benzoic acid

3-[(oxan-3-ylamino)methyl]benzoic acid (PubChem CID 103251620) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[(oxan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(oxan-3-ylamino)methyl]benzoic acid
PubChem CID103251620
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[(oxan-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCOC2)c1
InChIInChI=1S/C13H17NO3/c15-13(16)11-4-1-3-10(7-11)8-14-12-5-2-6-17-9-12/h1,3-4,7,12,14H,2,5-6,8-9H2,(H,15,16)
InChIKeyOBZCPRBCZYXDAJ-UHFFFAOYSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(oxolan-3-ylamino)methyl]benzamide
CID 63332008
3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid
CID 63793356
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138
5-[(oxan-3-ylamino)methyl]furan-2-carboxylic acid
CID 63359979
N'-hydroxy-3-[(oxolan-3-ylamino)methyl]benzenecarboximidamide
CID 80713948
6-[(oxan-3-ylamino)methyl]pyridine-2-carboxylic acid
CID 106904699
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 136556483
2-chloro-4-[(oxan-3-ylamino)methyl]phenol
CID 63363487
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031

Frequently Asked Questions

What is the IUPAC name of 3-[(oxan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(oxan-3-ylamino)methyl]benzoic acid (CID 103251620) is 3-[(oxan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(oxan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(oxan-3-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNC2CCCOC2)c1.
What is the InChIKey of 3-[(oxan-3-ylamino)methyl]benzoic acid?
The InChIKey is OBZCPRBCZYXDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-13(16)11-4-1-3-10(7-11)8-14-12-5-2-6-17-9-12/h1,3-4,7,12,14H,2,5-6,8-9H2,(H,15,16).
What are the key properties of 3-[(oxan-3-ylamino)methyl]benzoic acid?
3-[(oxan-3-ylamino)methyl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(oxan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103251620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).