2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid

C15H21NO2 — CID 65069876

IUPAC2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(C)c(C(C)N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C15H21NO2/c1-10-4-5-11(2)14(6-10)12(3)16-8-13(9-16)7-15(17)18/h4-6,12-13H,7-9H2,1-3H3,(H,17,18)
InChIKeyXNVAODWLJKECHY-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid

2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid (PubChem CID 65069876) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
PubChem CID65069876
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
SMILESCc1ccc(C)c(C(C)N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C15H21NO2/c1-10-4-5-11(2)14(6-10)12(3)16-8-13(9-16)7-15(17)18/h4-6,12-13H,7-9H2,1-3H3,(H,17,18)
InChIKeyXNVAODWLJKECHY-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[1-(2-methylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069636
2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069827
2-[1-(1-naphthalen-1-ylethyl)azetidin-3-yl]acetic acid
CID 65069244
2-[1-[1-(5-bromo-2-fluorophenyl)ethyl]azetidin-3-yl]acetic acid
CID 82973801
2-[1-[1-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069288
1-[1-(2,5-dimethylphenyl)ethyl]piperidin-4-amine
CID 43130891
2-[1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]acetic acid
CID 65069833
3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
2-[1-[1-(4-methylphenyl)propyl]azetidin-3-yl]acetic acid
CID 65069237
1-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]piperazine
CID 66201448
2-[1-[(2,4-dimethylphenyl)-methylcarbamoyl]azetidin-3-yl]acetic acid
CID 64618271
1-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4203254

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid (CID 65069876) is 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid is Cc1ccc(C)c(C(C)N2CC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid?
The InChIKey is XNVAODWLJKECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-4-5-11(2)14(6-10)12(3)16-8-13(9-16)7-15(17)18/h4-6,12-13H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid?
2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 65069876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).