6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid

C20H19ClN2O2 — CID 54768091

IUPAC6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid
SMILESCC(C)NCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H19ClN2O2/c1-12(2)22-11-17-19(20(24)25)18(13-6-4-3-5-7-13)15-10-14(21)8-9-16(15)23-17/h3-10,12,22H,11H2,1-2H3,(H,24,25)
InChIKeyFUXBESXPGCDFIW-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.75
Rot. Bonds5

About 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid

6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid (PubChem CID 54768091) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid
PubChem CID54768091
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid
SMILESCC(C)NCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H19ClN2O2/c1-12(2)22-11-17-19(20(24)25)18(13-6-4-3-5-7-13)15-10-14(21)8-9-16(15)23-17/h3-10,12,22H,11H2,1-2H3,(H,24,25)
InChIKeyFUXBESXPGCDFIW-UHFFFAOYSA-N
XLogP4.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
6-Chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
CID 71556166
6-Chloranyl-4-Phenyl-2-Piperidin-1-Yl-Quinoline-3-Carboxylic Acid
CID 71556223
Ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
2-(3-Chlorophenyl)-3-methylquinoline-4-carboxylic acid
CID 874719
6-Chloro-2-dimethylamino-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
CID 71556887
US10189788, Example 59
CID 118948280
2-(3-Chlorophenyl)quinoline-4-carboxylic acid
CID 276278
6-Chloro-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 1133093
6-Chloro-2-methylquinoline-3-carboxylic acid
CID 3667375
6-Chloro-2-cyclopropyl-4-phenylquinoline-3-carboxylic acid
CID 71556165
6-Chloro-4-(2-dimethylamino-ethylamino)-quinoline-3-carboxylic acid ethyl ester
CID 725469

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid (CID 54768091) is 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid is CC(C)NCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid?
The InChIKey is FUXBESXPGCDFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-12(2)22-11-17-19(20(24)25)18(13-6-4-3-5-7-13)15-10-14(21)8-9-16(15)23-17/h3-10,12,22H,11H2,1-2H3,(H,24,25).
What are the key properties of 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid?
6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid has a molecular weight of 354.84 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-2-[(propan-2-ylamino)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 54768091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).