5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid

C16H19NO3 — CID 79083648

IUPAC5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid
SMILESCc1ccc(CN(C)C(C)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H19NO3/c1-11-4-6-13(7-5-11)10-17(3)12(2)14-8-9-15(20-14)16(18)19/h4-9,12H,10H2,1-3H3,(H,18,19)
InChIKeyHUYBZVZYSPWEJY-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.48
Rot. Bonds5

About 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid

5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid (PubChem CID 79083648) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid
PubChem CID79083648
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid
SMILESCc1ccc(CN(C)C(C)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H19NO3/c1-11-4-6-13(7-5-11)10-17(3)12(2)14-8-9-15(20-14)16(18)19/h4-9,12H,10H2,1-3H3,(H,18,19)
InChIKeyHUYBZVZYSPWEJY-UHFFFAOYSA-N
XLogP3.48
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[methyl(thiophen-3-ylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79084704
5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid
CID 79084792
5-[1-[methyl(pyridin-2-ylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79084352
5-[1-[butan-2-yl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 79083835
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641
5-[1-[bis(2-amino-2-oxoethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090734
5-[1-[bis(cyclopropylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090935
5-[1-(dibutylamino)ethyl]furan-2-carboxylic acid
CID 22686704
2-[methyl-[(4-methylphenyl)methyl]amino]pentan-3-one
CID 64866924
5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 20992998
5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 54980900
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485

Frequently Asked Questions

What is the IUPAC name of 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid (CID 79083648) is 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid is Cc1ccc(CN(C)C(C)c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid?
The InChIKey is HUYBZVZYSPWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-4-6-13(7-5-11)10-17(3)12(2)14-8-9-15(20-14)16(18)19/h4-9,12H,10H2,1-3H3,(H,18,19).
What are the key properties of 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid?
5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79083648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).