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

C15H17NO3 — CID 43526411

IUPAC3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C15H17NO3/c1-11-6-7-14(19-11)10-16(2)9-12-4-3-5-13(8-12)15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyVPOQRZCCKMORNH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.92
Rot. Bonds5

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

3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 43526411) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID43526411
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
SMILESCc1ccc(CN(C)Cc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C15H17NO3/c1-11-6-7-14(19-11)10-16(2)9-12-4-3-5-13(8-12)15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyVPOQRZCCKMORNH-UHFFFAOYSA-N
XLogP2.92
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 62268004
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 43526400
5-[[benzyl(methyl)amino]methyl]-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 25493204
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid (CID 43526411) is 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid is Cc1ccc(CN(C)Cc2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is VPOQRZCCKMORNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-6-7-14(19-11)10-16(2)9-12-4-3-5-13(8-12)15(17)18/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid?
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 43526411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).