1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid

C16H23NO2 — CID 115246521

IUPAC1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(CNCC2(C(=O)O)CCC2)cc1C
InChIInChI=1S/C16H23NO2/c1-11-7-13(3)14(8-12(11)2)9-17-10-16(15(18)19)5-4-6-16/h7-8,17H,4-6,9-10H2,1-3H3,(H,18,19)
InChIKeyOKERPQUQDPSXDK-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.96
Rot. Bonds5

About 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246521) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115246521
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(C)c(CNCC2(C(=O)O)CCC2)cc1C
InChIInChI=1S/C16H23NO2/c1-11-7-13(3)14(8-12(11)2)9-17-10-16(15(18)19)5-4-6-16/h7-8,17H,4-6,9-10H2,1-3H3,(H,18,19)
InChIKeyOKERPQUQDPSXDK-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-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-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888
[1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246948
1-[(2,4,5-trimethylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 82295399
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242913
1-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242966
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242903
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242262
1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243065
1-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116929511
1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246413
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972
1-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246507

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid (CID 115246521) is 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid is Cc1cc(C)c(CNCC2(C(=O)O)CCC2)cc1C.
What is the InChIKey of 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is OKERPQUQDPSXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-7-13(3)14(8-12(11)2)9-17-10-16(15(18)19)5-4-6-16/h7-8,17H,4-6,9-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).