5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid

C15H17NO3 — CID 62515703

IUPAC5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1ccc(N(C)Cc2ccoc2C)c(C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-10-4-5-14(13(8-10)15(17)18)16(3)9-12-6-7-19-11(12)2/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyJTKXKHNHOVFKIZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.23
Rot. Bonds4

About 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid

5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid (PubChem CID 62515703) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
PubChem CID62515703
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
SMILESCc1ccc(N(C)Cc2ccoc2C)c(C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-10-4-5-14(13(8-10)15(17)18)16(3)9-12-6-7-19-11(12)2/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyJTKXKHNHOVFKIZ-UHFFFAOYSA-N
XLogP3.23
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 61424468
2-(aminomethyl)-N,5-dimethyl-N-[(2-methylfuran-3-yl)methyl]aniline
CID 62307943
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone
CID 82966959
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 107194590
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
CID 107907810
5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 61426683
1-(2,5-dimethylphenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]propan-1-one
CID 62035271
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
[5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]methanol
CID 61426736
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid (CID 62515703) is 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid is Cc1ccc(N(C)Cc2ccoc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
The InChIKey is JTKXKHNHOVFKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-4-5-14(13(8-10)15(17)18)16(3)9-12-6-7-19-11(12)2/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid?
5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 62515703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).