5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid

C15H17NO4 — CID 103239896

IUPAC5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1cccc(CNCc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C15H17NO4/c1-10-6-13(20-14(10)15(17)18)9-16-8-11-4-3-5-12(7-11)19-2/h3-7,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyABNQPLFFOWVXMJ-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.58
Rot. Bonds6

About 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid

5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103239896) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103239896
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1cccc(CNCc2cc(C)c(C(=O)O)o2)c1
InChIInChI=1S/C15H17NO4/c1-10-6-13(20-14(10)15(17)18)9-16-8-11-4-3-5-12(7-11)19-2/h3-7,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyABNQPLFFOWVXMJ-UHFFFAOYSA-N
XLogP2.58
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[(3-methoxyphenyl)methylamino]methyl]-2-methylfuran-3-carboxylate
CID 60649742
5-[(3-methoxyphenyl)methoxymethyl]-3-methylfuran-2-carbohydrazide
CID 63588133
5-[(3-methoxyphenyl)sulfinylmethyl]-3-methylfuran-2-carboxylic acid
CID 61301771
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
N-[(3,5-dimethylphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 54940038
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxyphenyl)methanamine
CID 54882211
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid (CID 103239896) is 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid is COc1cccc(CNCc2cc(C)c(C(=O)O)o2)c1.
What is the InChIKey of 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is ABNQPLFFOWVXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10-6-13(20-14(10)15(17)18)9-16-8-11-4-3-5-12(7-11)19-2/h3-7,16H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103239896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).