1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid

C14H21NO2 — CID 176930956

IUPAC1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid
SMILESCCc1ccc(C)cc1.CN1CC(C(=O)O)C1
InChIInChI=1S/C9H12.C5H9NO2/c1-3-9-6-4-8(2)5-7-9;1-6-2-4(3-6)5(7)8/h4-7H,3H2,1-2H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyMBCFNROJGHDQAI-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.19
Rot. Bonds2

About 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid

1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid (PubChem CID 176930956) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid
PubChem CID176930956
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid
SMILESCCc1ccc(C)cc1.CN1CC(C(=O)O)C1
InChIInChI=1S/C9H12.C5H9NO2/c1-3-9-6-4-8(2)5-7-9;1-6-2-4(3-6)5(7)8/h4-7H,3H2,1-2H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyMBCFNROJGHDQAI-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid (CID 176930956) is 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid is CCc1ccc(C)cc1.CN1CC(C(=O)O)C1.
What is the InChIKey of 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid?
The InChIKey is MBCFNROJGHDQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C5H9NO2/c1-3-9-6-4-8(2)5-7-9;1-6-2-4(3-6)5(7)8/h4-7H,3H2,1-2H3;4H,2-3H2,1H3,(H,7,8).
What are the key properties of 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid?
1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid has a molecular weight of 235.33 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;1-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 176930956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).