3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid

C15H21NO3 — CID 115248373

IUPAC3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid
SMILESCc1cc(C)c(N(C)CC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C15H21NO3/c1-10-5-12(3)13(6-11(10)2)16(4)7-15(14(17)18)8-19-9-15/h5-6H,7-9H2,1-4H3,(H,17,18)
InChIKeyNWMLEJMXWPUXMF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.15
Rot. Bonds4

About 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid

3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid (PubChem CID 115248373) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid
PubChem CID115248373
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid
SMILESCc1cc(C)c(N(C)CC2(C(=O)O)COC2)cc1C
InChIInChI=1S/C15H21NO3/c1-10-5-12(3)13(6-11(10)2)16(4)7-15(14(17)18)8-19-9-15/h5-6H,7-9H2,1-4H3,(H,17,18)
InChIKeyNWMLEJMXWPUXMF-UHFFFAOYSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248353
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
3-[(N,3,5-trimethylanilino)methyl]oxolane-3-carboxylic acid
CID 62270868
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248543
3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248557
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
(3,4-dimethylphenyl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922540
3-[(4-methoxy-2,5-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248282
3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248425
[1-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropyl]methanol
CID 115243345
1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82295399

Frequently Asked Questions

What is the IUPAC name of 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid (CID 115248373) is 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid is Cc1cc(C)c(N(C)CC2(C(=O)O)COC2)cc1C.
What is the InChIKey of 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid?
The InChIKey is NWMLEJMXWPUXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-5-12(3)13(6-11(10)2)16(4)7-15(14(17)18)8-19-9-15/h5-6H,7-9H2,1-4H3,(H,17,18).
What are the key properties of 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid?
3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).