2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid

C16H23NO2 — CID 115221617

IUPAC2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CN(C)CC2CC2C(=O)O)c(C)c1C
InChIInChI=1S/C16H23NO2/c1-10-5-6-13(12(3)11(10)2)8-17(4)9-14-7-15(14)16(18)19/h5-6,14-15H,7-9H2,1-4H3,(H,18,19)
InChIKeyADEBVAFZOTUYRN-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.76
Rot. Bonds5

About 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid

2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221617) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115221617
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CN(C)CC2CC2C(=O)O)c(C)c1C
InChIInChI=1S/C16H23NO2/c1-10-5-6-13(12(3)11(10)2)8-17(4)9-14-7-15(14)16(18)19/h5-6,14-15H,7-9H2,1-4H3,(H,18,19)
InChIKeyADEBVAFZOTUYRN-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,3,4-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221551
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221615
[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methanol
CID 115229232
2-[(N,2-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221435
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221598
methyl 2-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]acetate
CID 115232994
3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 115123086
2-[[2,2-dimethylpropyl(methyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115221565
2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221370
N-methyl-1-morpholin-2-yl-N-[(2,3,4-trimethylphenyl)methyl]methanamine
CID 115237692

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 115221617) is 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(CN(C)CC2CC2C(=O)O)c(C)c1C.
What is the InChIKey of 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ADEBVAFZOTUYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-5-6-13(12(3)11(10)2)8-17(4)9-14-7-15(14)16(18)19/h5-6,14-15H,7-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid?
2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).