5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid

C16H19NO3 — CID 63317147

IUPAC5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(C)c(C(C)NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C16H19NO3/c1-10-4-5-11(2)14(8-10)12(3)17-9-13-6-7-15(20-13)16(18)19/h4-8,12,17H,9H2,1-3H3,(H,18,19)
InChIKeyXIQQGILPRDNYEX-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.45
Rot. Bonds5

About 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid

5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 63317147) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID63317147
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(C)c(C(C)NCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C16H19NO3/c1-10-4-5-11(2)14(8-10)12(3)17-9-13-6-7-15(20-13)16(18)19/h4-8,12,17H,9H2,1-3H3,(H,18,19)
InChIKeyXIQQGILPRDNYEX-UHFFFAOYSA-N
XLogP3.45
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
5-[[1-(5-fluoro-2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316923
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
5-[[1-(2-methylphenyl)propan-2-ylamino]methyl]furan-2-carboxylic acid
CID 63317201
1-(2,5-dimethylphenyl)-N-[[4-(methoxymethyl)phenyl]methyl]ethanamine
CID 64686932
4-[[1-(2,5-dimethylphenyl)ethylamino]methyl]-N,N-dimethylaniline
CID 43081375
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
3-[1-(2,5-dimethylphenyl)ethylamino]propanamide
CID 43398362
1-(2,5-dimethylphenyl)-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 43221696
N-[1-(2,5-dimethylphenyl)ethyl]-5-methylfuran-2-carboxamide
CID 17327235
5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 61304332

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid (CID 63317147) is 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid is Cc1ccc(C)c(C(C)NCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is XIQQGILPRDNYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-4-5-11(2)14(8-10)12(3)17-9-13-6-7-15(20-13)16(18)19/h4-8,12,17H,9H2,1-3H3,(H,18,19).
What are the key properties of 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid?
5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,5-dimethylphenyl)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).