3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid

C15H21NO3 — CID 62861744

IUPAC3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)CC1CCC1
InChIInChI=1S/C15H21NO3/c1-16(9-11-4-3-5-11)10-13-8-12(15(17)18)6-7-14(13)19-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,17,18)
InChIKeyICOFMHXUPHQXMF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.63
Rot. Bonds6

About 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid

3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid (PubChem CID 62861744) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
PubChem CID62861744
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1CN(C)CC1CCC1
InChIInChI=1S/C15H21NO3/c1-16(9-11-4-3-5-11)10-13-8-12(15(17)18)6-7-14(13)19-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,17,18)
InChIKeyICOFMHXUPHQXMF-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyaniline
CID 62861974
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
N-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-1-cyclohexyl-N-methylmethanamine
CID 62018368
1-(3-chloro-4-methoxyphenyl)-2-[cyclobutylmethyl(methyl)amino]ethanone
CID 62860808
1-[3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxyphenyl]-N-methylethanamine
CID 62859874
3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 63631805
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 54880473
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid (CID 62861744) is 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1CN(C)CC1CCC1.
What is the InChIKey of 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid?
The InChIKey is ICOFMHXUPHQXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16(9-11-4-3-5-11)10-13-8-12(15(17)18)6-7-14(13)19-2/h6-8,11H,3-5,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid?
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 62861744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).