5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid

C16H19NO3 — CID 63317201

IUPAC5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccccc1CC(C)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H19NO3/c1-11-5-3-4-6-13(11)9-12(2)17-10-14-7-8-15(20-14)16(18)19/h3-8,12,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyALKHUSLSYSWXLH-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.01
Rot. Bonds6

About 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid

5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid (PubChem CID 63317201) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
PubChem CID63317201
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccccc1CC(C)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H19NO3/c1-11-5-3-4-6-13(11)9-12(2)17-10-14-7-8-15(20-14)16(18)19/h3-8,12,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyALKHUSLSYSWXLH-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carbonitrile
CID 115652358
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317250
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63317147
5-[(1-morpholin-4-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317091
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 781905
1-(2-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 60943980
5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid
CID 113406745
N-methyl-2-[1-(2-methylphenyl)propan-2-ylamino]acetamide
CID 115706820
1-(2-methylphenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 54864805

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid (CID 63317201) is 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid is Cc1ccccc1CC(C)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid?
The InChIKey is ALKHUSLSYSWXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-5-3-4-6-13(11)9-12(2)17-10-14-7-8-15(20-14)16(18)19/h3-8,12,17H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid?
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).