1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid

C16H23NO3 — CID 81167901

IUPAC1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(OCCCNC2(C(=O)O)CCC2)c1
InChIInChI=1S/C16H23NO3/c1-12-5-6-13(2)14(11-12)20-10-4-9-17-16(15(18)19)7-3-8-16/h5-6,11,17H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyHULSTEZDMWETCW-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.67
Rot. Bonds7

About 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid

1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid (PubChem CID 81167901) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid
PubChem CID81167901
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(OCCCNC2(C(=O)O)CCC2)c1
InChIInChI=1S/C16H23NO3/c1-12-5-6-13(2)14(11-12)20-10-4-9-17-16(15(18)19)7-3-8-16/h5-6,11,17H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyHULSTEZDMWETCW-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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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Related Compounds

3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
CID 112814367
1-[2-(4-ethoxyphenoxy)ethylamino]cyclobutane-1-carboxylic acid
CID 81167838
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
1-(3-ethoxypropylamino)cyclopentane-1-carboxylic acid
CID 71564982
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
1-[(3-methoxy-4-methylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158397
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
1-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]cyclopentane-1-carboxamide
CID 111825613
N-cyclopentyl-2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]acetamide
CID 78786673

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid (CID 81167901) is 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid is Cc1ccc(C)c(OCCCNC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid?
The InChIKey is HULSTEZDMWETCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-5-6-13(2)14(11-12)20-10-4-9-17-16(15(18)19)7-3-8-16/h5-6,11,17H,3-4,7-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid?
1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).