4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid

C16H18ClNO3 — CID 62979014

IUPAC4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)C(C)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10(13-6-4-5-7-14(13)17)18(3)9-12-8-15(16(19)20)21-11(12)2/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyQQJDJYFTIZXAJJ-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.13
Rot. Bonds5

About 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid

4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62979014) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID62979014
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)C(C)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10(13-6-4-5-7-14(13)17)18(3)9-12-8-15(16(19)20)21-11(12)2/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyQQJDJYFTIZXAJJ-UHFFFAOYSA-N
XLogP4.13
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274854
N-[[2-(aminomethyl)phenyl]methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 62980012
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
1-(2-chlorophenyl)-N-[[5-(ethylaminomethyl)furan-2-yl]methyl]-N-methylethanamine
CID 62983851
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-methyl-N-phenylacetamide
CID 60505511
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 107113377
2-chloro-5-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]aniline
CID 62979816
4-[[2-cyanopropyl(ethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274674
1-(2-chlorophenyl)-N-ethyl-N-methylethanamine
CID 126986399
4-chloro-5-methylfuran-2-carboxylic acid
CID 81446002

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid (CID 62979014) is 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN(C)C(C)c1ccccc1Cl.
What is the InChIKey of 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is QQJDJYFTIZXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10(13-6-4-5-7-14(13)17)18(3)9-12-8-15(16(19)20)21-11(12)2/h4-8,10H,9H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62979014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).