1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid

C15H21NO2 — CID 115243065

IUPAC1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCNCC2(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C15H21NO2/c1-11-3-4-13(12(2)9-11)5-8-16-10-15(6-7-15)14(17)18/h3-4,9,16H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyZBMDJFJZVJGUDI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.30
Rot. Bonds6

About 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid

1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115243065) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115243065
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCNCC2(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C15H21NO2/c1-11-3-4-13(12(2)9-11)5-8-16-10-15(6-7-15)14(17)18/h3-4,9,16H,5-8,10H2,1-2H3,(H,17,18)
InChIKeyZBMDJFJZVJGUDI-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243633
1-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242913
1-[[2-(2-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243096
2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221646
1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243086
2-(2,4-dimethylphenyl)-N-ethylethanamine
CID 62801673
1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
1-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770484
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246521
1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243068

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid (CID 115243065) is 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCNCC2(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZBMDJFJZVJGUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-3-4-13(12(2)9-11)5-8-16-10-15(6-7-15)14(17)18/h3-4,9,16H,5-8,10H2,1-2H3,(H,17,18).
What are the key properties of 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115243065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).