4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid

C19H22N2O2 — CID 122035291

IUPAC4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
SMILESCN(Cc1ccccc1)C1CN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H22N2O2/c1-20(11-15-5-3-2-4-6-15)18-13-21(14-18)12-16-7-9-17(10-8-16)19(22)23/h2-10,18H,11-14H2,1H3,(H,22,23)
InChIKeyIPTKIAQGIUJFNH-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.70
Rot. Bonds6

About 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid

4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid (PubChem CID 122035291) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
PubChem CID122035291
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
SMILESCN(Cc1ccccc1)C1CN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H22N2O2/c1-20(11-15-5-3-2-4-6-15)18-13-21(14-18)12-16-7-9-17(10-8-16)19(22)23/h2-10,18H,11-14H2,1H3,(H,22,23)
InChIKeyIPTKIAQGIUJFNH-UHFFFAOYSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid (CID 122035291) is 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid is CN(Cc1ccccc1)C1CN(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid?
The InChIKey is IPTKIAQGIUJFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-20(11-15-5-3-2-4-6-15)18-13-21(14-18)12-16-7-9-17(10-8-16)19(22)23/h2-10,18H,11-14H2,1H3,(H,22,23).
What are the key properties of 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid?
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid has a molecular weight of 310.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122035291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).