3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid

C19H21NO3 — CID 122032440

IUPAC3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCOC(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H21NO3/c21-19(22)17-8-4-7-16(11-17)13-20-9-10-23-18(14-20)12-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H,21,22)
InChIKeyRTRJPDWBLHITFM-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.83
Rot. Bonds5

About 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid

3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid (PubChem CID 122032440) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
PubChem CID122032440
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCOC(Cc3ccccc3)C2)c1
InChIInChI=1S/C19H21NO3/c21-19(22)17-8-4-7-16(11-17)13-20-9-10-23-18(14-20)12-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H,21,22)
InChIKeyRTRJPDWBLHITFM-UHFFFAOYSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 154906261
1-[3-[[(2R)-2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]phenyl]ethanone
CID 29023713
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
3-[[2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 110113863
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 159774736
3-[[(2S)-2-[2-(6-methylpyrimidin-4-yl)ethyl]morpholin-4-yl]methyl]benzoic acid
CID 124998880
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
CID 10237967
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
3-[[2-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methyl]benzoic acid
CID 122029359
4-benzyl-2-[(4-methoxyphenyl)methyl]morpholine
CID 142864926

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid (CID 122032440) is 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCOC(Cc3ccccc3)C2)c1.
What is the InChIKey of 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid?
The InChIKey is RTRJPDWBLHITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-19(22)17-8-4-7-16(11-17)13-20-9-10-23-18(14-20)12-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H,21,22).
What are the key properties of 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid?
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 122032440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).