4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid

C15H16ClNO3 — CID 103259185

IUPAC4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3/c1-9(11-4-3-5-13(16)6-11)17-8-12-7-14(15(18)19)20-10(12)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyQYYIHGRVSDHIIU-SECBINFHSA-N
MW293.75 g/mol
LogP3.79
Rot. Bonds5

About 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103259185) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103259185
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3/c1-9(11-4-3-5-13(16)6-11)17-8-12-7-14(15(18)19)20-10(12)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyQYYIHGRVSDHIIU-SECBINFHSA-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-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103241334
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
1-(3-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 54940014
5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242506
(1R)-1-(3-chlorophenyl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437957
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106816979
(1S)-N-[(4-bromophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 28649443
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid (CID 103259185) is 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN[C@H](C)c1cccc(Cl)c1.
What is the InChIKey of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is QYYIHGRVSDHIIU-SECBINFHSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9(11-4-3-5-13(16)6-11)17-8-12-7-14(15(18)19)20-10(12)2/h3-7,9,17H,8H2,1-2H3,(H,18,19)/t9-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-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 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).