2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid

C16H23NO3 — CID 154867059

IUPAC2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid
SMILESCc1cc(C)cc(OCCNC2CC(CC(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11-5-12(2)7-15(6-11)20-4-3-17-14-8-13(9-14)10-16(18)19/h5-7,13-14,17H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyKBYCSDJUQVTLKZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.53
Rot. Bonds7

About 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid

2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid (PubChem CID 154867059) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid
PubChem CID154867059
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid
SMILESCc1cc(C)cc(OCCNC2CC(CC(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11-5-12(2)7-15(6-11)20-4-3-17-14-8-13(9-14)10-16(18)19/h5-7,13-14,17H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyKBYCSDJUQVTLKZ-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid (CID 154867059) is 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid is Cc1cc(C)cc(OCCNC2CC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid?
The InChIKey is KBYCSDJUQVTLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-5-12(2)7-15(6-11)20-4-3-17-14-8-13(9-14)10-16(18)19/h5-7,13-14,17H,3-4,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid?
2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,5-dimethylphenoxy)ethylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 154867059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).