3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid

C17H21NO3 — CID 91151471

IUPAC3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid
SMILESCCCCN(C)c1cc(C(=O)O)cc(C)c1-c1ccoc1
InChIInChI=1S/C17H21NO3/c1-4-5-7-18(3)15-10-14(17(19)20)9-12(2)16(15)13-6-8-21-11-13/h6,8-11H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyZMZOMBFHWOCUED-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.19
Rot. Bonds6

About 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid

3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid (PubChem CID 91151471) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid
PubChem CID91151471
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid
SMILESCCCCN(C)c1cc(C(=O)O)cc(C)c1-c1ccoc1
InChIInChI=1S/C17H21NO3/c1-4-5-7-18(3)15-10-14(17(19)20)9-12(2)16(15)13-6-8-21-11-13/h6,8-11H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyZMZOMBFHWOCUED-UHFFFAOYSA-N
XLogP4.19
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid?
The IUPAC name of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid (CID 91151471) is 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid.
What is the SMILES notation for 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid?
The canonical SMILES for 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid is CCCCN(C)c1cc(C(=O)O)cc(C)c1-c1ccoc1.
What is the InChIKey of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid?
The InChIKey is ZMZOMBFHWOCUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-5-7-18(3)15-10-14(17(19)20)9-12(2)16(15)13-6-8-21-11-13/h6,8-11H,4-5,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid?
3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid has a molecular weight of 287.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-4-(furan-3-yl)-5-methylbenzoic acid is sourced from PubChem (CID 91151471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).