2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid

C14H15NO3 — CID 103239789

IUPAC2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1ccccc1CNCc1occc1C(=O)O
InChIInChI=1S/C14H15NO3/c1-10-4-2-3-5-11(10)8-15-9-13-12(14(16)17)6-7-18-13/h2-7,15H,8-9H2,1H3,(H,16,17)
InChIKeyGEJVVPPFAVGXQG-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.58
Rot. Bonds5

About 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid

2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 103239789) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID103239789
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1ccccc1CNCc1occc1C(=O)O
InChIInChI=1S/C14H15NO3/c1-10-4-2-3-5-11(10)8-15-9-13-12(14(16)17)6-7-18-13/h2-7,15H,8-9H2,1H3,(H,16,17)
InChIKeyGEJVVPPFAVGXQG-UHFFFAOYSA-N
XLogP2.58
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103231836
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106004291
2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 114264135
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 173322724
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 60912930
2-butylfuran-3-carboxylic acid
CID 10678677

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid (CID 103239789) is 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid is Cc1ccccc1CNCc1occc1C(=O)O.
What is the InChIKey of 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is GEJVVPPFAVGXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-4-2-3-5-11(10)8-15-9-13-12(14(16)17)6-7-18-13/h2-7,15H,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid?
2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103239789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).