2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid

C16H19NO3 — CID 62516226

IUPAC2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(C)CCc2ccco2)c(C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-11-5-8-15(14(10-11)16(18)19)17-12(2)6-7-13-4-3-9-20-13/h3-5,8-10,12,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyPZEIMKGJNGTEPT-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.72
Rot. Bonds6

About 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid

2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid (PubChem CID 62516226) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid
PubChem CID62516226
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(C)CCc2ccco2)c(C(=O)O)c1
InChIInChI=1S/C16H19NO3/c1-11-5-8-15(14(10-11)16(18)19)17-12(2)6-7-13-4-3-9-20-13/h3-5,8-10,12,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyPZEIMKGJNGTEPT-UHFFFAOYSA-N
XLogP3.72
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 115545393
2-fluoro-N-[4-(furan-2-yl)butan-2-yl]-4-methylbenzamide
CID 79769993
N-[3-[4-(furan-2-yl)butan-2-ylamino]-4-methylphenyl]acetamide
CID 43739655
6-chloro-2-[4-(furan-2-yl)butan-2-ylamino]pyridine-3-carboxylic acid
CID 63379862
2-[4-(furan-2-yl)butan-2-ylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553533
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
N-[4-(furan-2-yl)butan-2-yl]-2-methylquinolin-4-amine
CID 60716310
methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 115545394
[2-[4-(furan-2-yl)butan-2-ylamino]phenyl]methanol
CID 43743342
4-ethoxy-N-[4-(furan-2-yl)butan-2-yl]-2-methylaniline
CID 60935377

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid (CID 62516226) is 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid is Cc1ccc(NC(C)CCc2ccco2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid?
The InChIKey is PZEIMKGJNGTEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-5-8-15(14(10-11)16(18)19)17-12(2)6-7-13-4-3-9-20-13/h3-5,8-10,12,17H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid?
2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid is sourced from PubChem (CID 62516226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).