4-[(oxan-4-ylamino)methyl]benzoic acid

C13H17NO3 — CID 55049124

IUPAC4-[(oxan-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C13H17NO3/c15-13(16)11-3-1-10(2-4-11)9-14-12-5-7-17-8-6-12/h1-4,12,14H,5-9H2,(H,15,16)
InChIKeyMXXIUSUDVOPDCQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.65
Rot. Bonds4

About 4-[(oxan-4-ylamino)methyl]benzoic acid

4-[(oxan-4-ylamino)methyl]benzoic acid (PubChem CID 55049124) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[(oxan-4-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(oxan-4-ylamino)methyl]benzoic acid
PubChem CID55049124
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[(oxan-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C13H17NO3/c15-13(16)11-3-1-10(2-4-11)9-14-12-5-7-17-8-6-12/h1-4,12,14H,5-9H2,(H,15,16)
InChIKeyMXXIUSUDVOPDCQ-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

4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 122030606
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
CID 122032866
4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
CID 122032102

Frequently Asked Questions

What is the IUPAC name of 4-[(oxan-4-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(oxan-4-ylamino)methyl]benzoic acid (CID 55049124) is 4-[(oxan-4-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(oxan-4-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(oxan-4-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC2CCOCC2)cc1.
What is the InChIKey of 4-[(oxan-4-ylamino)methyl]benzoic acid?
The InChIKey is MXXIUSUDVOPDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-13(16)11-3-1-10(2-4-11)9-14-12-5-7-17-8-6-12/h1-4,12,14H,5-9H2,(H,15,16).
What are the key properties of 4-[(oxan-4-ylamino)methyl]benzoic acid?
4-[(oxan-4-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 4-[(oxan-4-ylamino)methyl]benzoic acid is sourced from PubChem (CID 55049124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).