4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid

C16H23NO3 — CID 107402347

IUPAC4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid
SMILESCCN(Cc1ccc(C(=O)O)c(OC)c1)CC1CCC1
InChIInChI=1S/C16H23NO3/c1-3-17(10-12-5-4-6-12)11-13-7-8-14(16(18)19)15(9-13)20-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyGJFMTGAWHBMRTN-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds7

About 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid

4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid (PubChem CID 107402347) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid
PubChem CID107402347
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid
SMILESCCN(Cc1ccc(C(=O)O)c(OC)c1)CC1CCC1
InChIInChI=1S/C16H23NO3/c1-3-17(10-12-5-4-6-12)11-13-7-8-14(16(18)19)15(9-13)20-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,18,19)
InChIKeyGJFMTGAWHBMRTN-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577
methyl 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749438
4-ethyl-2-methoxybenzoic acid
CID 18687349
N-(cyclobutylmethyl)-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]ethanamine
CID 107398013
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
5-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzonitrile
CID 65343933
2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
CID 106793474
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
4-[[cyclobutylmethyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789379
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-methoxybenzoic acid
CID 106793672
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
CID 117220706

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid (CID 107402347) is 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid is CCN(Cc1ccc(C(=O)O)c(OC)c1)CC1CCC1.
What is the InChIKey of 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid?
The InChIKey is GJFMTGAWHBMRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-17(10-12-5-4-6-12)11-13-7-8-14(16(18)19)15(9-13)20-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid?
4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 107402347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).