1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid

C15H21NO2 — CID 117371185

IUPAC1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid
SMILESCCN(CC)c1cccc(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H21NO2/c1-3-16(4-2)13-8-5-7-12(11-13)15(14(17)18)9-6-10-15/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,17,18)
InChIKeyCGOCNANRROAMQR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid

1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117371185) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117371185
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid
SMILESCCN(CC)c1cccc(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C15H21NO2/c1-3-16(4-2)13-8-5-7-12(11-13)15(14(17)18)9-6-10-15/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,17,18)
InChIKeyCGOCNANRROAMQR-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(diethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 117408044
1-[4-(diethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117440769
1-[3-[carbamoyl(methyl)amino]phenyl]cyclopentane-1-carboxylic acid
CID 117410310
N-ethyl-N,1-diphenylcyclobutane-1-carboxamide
CID 69093061
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
1-(3,4-diethylphenyl)cyclobutane-1-carboxylic acid
CID 117336681
1-[3-[(1-methoxycyclopropyl)methyl]phenyl]cyclobutane-1-carboxylic acid
CID 117114251
1-(3-iodophenyl)cyclopentane-1-carboxylic acid
CID 117047003
2-(diethylamino)-1-(1-phenylcyclobutyl)ethanone
CID 130330381
1-[3-(2-fluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117379310
1-[(N-ethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 82114218
1-(3-cyclopentylphenyl)cyclobutane-1-carboxylic acid
CID 117362913

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid (CID 117371185) is 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid is CCN(CC)c1cccc(C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is CGOCNANRROAMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-16(4-2)13-8-5-7-12(11-13)15(14(17)18)9-6-10-15/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid?
1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117371185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).