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

C15H21NO2 — CID 115221646

IUPAC2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCNCC2CC2C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO2/c1-10-3-4-12(11(2)7-10)5-6-16-9-13-8-14(13)15(17)18/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyTWMVTRRWZXEBRB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.16
Rot. Bonds6

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

2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221646) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115221646
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCNCC2CC2C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO2/c1-10-3-4-12(11(2)7-10)5-6-16-9-13-8-14(13)15(17)18/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyTWMVTRRWZXEBRB-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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

2-[[(2,3,4-trimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221551
2-[2-(2,5-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928194
2-[(2-naphthalen-1-ylethylamino)methyl]cyclopropane-1-carboxylic acid
CID 115221686
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243065
2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221637
2-(2,4-dimethylphenyl)-N-ethylethanamine
CID 62801673
2-[2-(2,5-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165425
cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114091785
[1-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243633
N-(cyclopropylmethyl)-2-(2,5-dimethylphenyl)ethanamine
CID 62538182
2-[1-(2,4-dimethylphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928092

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid (CID 115221646) is 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCNCC2CC2C(=O)O)c(C)c1.
What is the InChIKey of 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is TWMVTRRWZXEBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-3-4-12(11(2)7-10)5-6-16-9-13-8-14(13)15(17)18/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).