4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid

C15H17NO3 — CID 62709297

IUPAC4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)Cc1ccco1
InChIInChI=1S/C15H17NO3/c1-10-8-12(15(17)18)5-6-14(10)16-11(2)9-13-4-3-7-19-13/h3-8,11,16H,9H2,1-2H3,(H,17,18)
InChIKeyFNJPOTUZMXAERI-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.33
Rot. Bonds5

About 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid

4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid (PubChem CID 62709297) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
PubChem CID62709297
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)Cc1ccco1
InChIInChI=1S/C15H17NO3/c1-10-8-12(15(17)18)5-6-14(10)16-11(2)9-13-4-3-7-19-13/h3-8,11,16H,9H2,1-2H3,(H,17,18)
InChIKeyFNJPOTUZMXAERI-UHFFFAOYSA-N
XLogP3.33
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 61471368
3-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 63098734
4-amino-3-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63356356
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
4-fluoro-3-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63083935
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
5-fluoro-N-[1-(furan-2-yl)propan-2-yl]-2-methylaniline
CID 63099917
3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789140
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 107281770

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid (CID 62709297) is 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(C)Cc1ccco1.
What is the InChIKey of 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
The InChIKey is FNJPOTUZMXAERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-8-12(15(17)18)5-6-14(10)16-11(2)9-13-4-3-7-19-13/h3-8,11,16H,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid?
4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid is sourced from PubChem (CID 62709297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).