1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid

C15H21NO3 — CID 117412822

IUPAC1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CN(C)C)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C15H21NO3/c1-16(2)10-11-5-6-13(19-3)12(9-11)15(14(17)18)7-4-8-15/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyAWIXNNVHTYHCFP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.26
Rot. Bonds5

About 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid

1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid (PubChem CID 117412822) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid
PubChem CID117412822
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CN(C)C)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C15H21NO3/c1-16(2)10-11-5-6-13(19-3)12(9-11)15(14(17)18)7-4-8-15/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyAWIXNNVHTYHCFP-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117470761
1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117489779
1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclopropan-1-ol
CID 117316129
1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117412824
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-[5-(fluoromethyl)-2,3-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117424265
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1-phenylcyclobutane-1-carboxamide
CID 134041085

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid (CID 117412822) is 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid is COc1ccc(CN(C)C)cc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
The InChIKey is AWIXNNVHTYHCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16(2)10-11-5-6-13(19-3)12(9-11)15(14(17)18)7-4-8-15/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid?
1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117412822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).