3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid

C17H15NO3 — CID 103231536

IUPAC3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
SMILESCc1cc(CNc2cccc3ccccc23)oc1C(=O)O
InChIInChI=1S/C17H15NO3/c1-11-9-13(21-16(11)17(19)20)10-18-15-8-4-6-12-5-2-3-7-14(12)15/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyPGGAZDBLFDKGFU-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.05
Rot. Bonds4

About 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid

3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103231536) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103231536
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
SMILESCc1cc(CNc2cccc3ccccc23)oc1C(=O)O
InChIInChI=1S/C17H15NO3/c1-11-9-13(21-16(11)17(19)20)10-18-15-8-4-6-12-5-2-3-7-14(12)15/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyPGGAZDBLFDKGFU-UHFFFAOYSA-N
XLogP4.05
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 107791313
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103236677
3-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231526
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
3-methyl-5-[[(1-methylpyrazol-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103256805
3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103256862
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid (CID 103231536) is 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid is Cc1cc(CNc2cccc3ccccc23)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is PGGAZDBLFDKGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-9-13(21-16(11)17(19)20)10-18-15-8-4-6-12-5-2-3-7-14(12)15/h2-9,18H,10H2,1H3,(H,19,20).
What are the key properties of 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid?
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103231536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).