1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid

C13H18N2O2 — CID 65072336

IUPAC1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCN(C)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H18N2O2/c1-14(2)12-5-3-10(4-6-12)7-15-8-11(9-15)13(16)17/h3-6,11H,7-9H2,1-2H3,(H,16,17)
InChIKeyOIPJJWPXICUSRT-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.27
Rot. Bonds4

About 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 65072336) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID65072336
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCN(C)c1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C13H18N2O2/c1-14(2)12-5-3-10(4-6-12)7-15-8-11(9-15)13(16)17/h3-6,11H,7-9H2,1-2H3,(H,16,17)
InChIKeyOIPJJWPXICUSRT-UHFFFAOYSA-N
XLogP1.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293
(3R)-1-[[4-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide
CID 26458213
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[(6-methyl-3-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 104823904
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
CID 65059942
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
1-[(3,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65071689
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid (CID 65072336) is 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid is CN(C)c1ccc(CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OIPJJWPXICUSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-14(2)12-5-3-10(4-6-12)7-15-8-11(9-15)13(16)17/h3-6,11H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65072336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).