5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid

C15H16ClNO3 — CID 103260191

IUPAC5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN[C@@H](C)c2ccccc2Cl)oc1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-9-7-11(20-14(9)15(18)19)8-17-10(2)12-5-3-4-6-13(12)16/h3-7,10,17H,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyPXYXUSKNUWMCKI-JTQLQIEISA-N
MW293.75 g/mol
LogP3.79
Rot. Bonds5

About 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid

5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103260191) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103260191
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN[C@@H](C)c2ccccc2Cl)oc1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-9-7-11(20-14(9)15(18)19)8-17-10(2)12-5-3-4-6-13(12)16/h3-7,10,17H,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyPXYXUSKNUWMCKI-JTQLQIEISA-N
XLogP3.79
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103233967
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257716
methyl 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81375393
3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103263537
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103236677
1-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 22483271
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103248441
(1R)-1-(2-chlorophenyl)-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 81375041

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid (CID 103260191) is 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CN[C@@H](C)c2ccccc2Cl)oc1C(=O)O.
What is the InChIKey of 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is PXYXUSKNUWMCKI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-7-11(20-14(9)15(18)19)8-17-10(2)12-5-3-4-6-13(12)16/h3-7,10,17H,8H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103260191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).