3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid

C15H17NO3 — CID 120913183

IUPAC3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2ccc(CNCCC(=O)O)o2)cc1
InChIInChI=1S/C15H17NO3/c1-11-2-4-12(5-3-11)14-7-6-13(19-14)10-16-9-8-15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)
InChIKeyCJLHHENOCPKOJW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.82
Rot. Bonds6

About 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid

3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid (PubChem CID 120913183) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
PubChem CID120913183
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2ccc(CNCCC(=O)O)o2)cc1
InChIInChI=1S/C15H17NO3/c1-11-2-4-12(5-3-11)14-7-6-13(19-14)10-16-9-8-15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18)
InChIKeyCJLHHENOCPKOJW-UHFFFAOYSA-N
XLogP2.82
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one
CID 119125549
3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 102536585
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304
2-methyl-1-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-2-ol
CID 119128559
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
2-methyl-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-ol
CID 110905965
2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 122126799
N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 4725254
(2S)-4-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylamino]pentanoic acid
CID 120510873
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
(2R)-1-[2-[(5-phenylfuran-2-yl)methylamino]ethylamino]propan-2-ol
CID 8622014
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid (CID 120913183) is 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid is Cc1ccc(-c2ccc(CNCCC(=O)O)o2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid?
The InChIKey is CJLHHENOCPKOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-2-4-12(5-3-11)14-7-6-13(19-14)10-16-9-8-15(17)18/h2-7,16H,8-10H2,1H3,(H,17,18).
What are the key properties of 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid?
3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 120913183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).