4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid

C16H20N2O3 — CID 17056120

IUPAC4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
SMILESCNCCCNCc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C16H20N2O3/c1-17-9-2-10-18-11-14-7-8-15(21-14)12-3-5-13(6-4-12)16(19)20/h3-8,17-18H,2,9-11H2,1H3,(H,19,20)
InChIKeyGIMKVDAPTMKWBA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.34
Rot. Bonds8

About 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid

4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid (PubChem CID 17056120) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
PubChem CID17056120
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
SMILESCNCCCNCc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C16H20N2O3/c1-17-9-2-10-18-11-14-7-8-15(21-14)12-3-5-13(6-4-12)16(19)20/h3-8,17-18H,2,9-11H2,1H3,(H,19,20)
InChIKeyGIMKVDAPTMKWBA-UHFFFAOYSA-N
XLogP2.34
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056129
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
CID 4724301
4-[5-[[(4-fluorophenyl)methylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056095
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
CID 120913183
2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 122126799
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333119
4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]furan-2-yl]benzoic acid
CID 17056104
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
4-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17056052

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid (CID 17056120) is 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid is CNCCCNCc1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid?
The InChIKey is GIMKVDAPTMKWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17-9-2-10-18-11-14-7-8-15(21-14)12-3-5-13(6-4-12)16(19)20/h3-8,17-18H,2,9-11H2,1H3,(H,19,20).
What are the key properties of 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid?
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17056120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).