2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid

C20H19ClN2O3 — CID 168639210

IUPAC2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3cccc(NCC(O)CCl)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C20H19ClN2O3/c1-12-5-6-18-16(7-12)17(20(25)26)9-19(23-18)13-3-2-4-14(8-13)22-11-15(24)10-21/h2-9,15,22,24H,10-11H2,1H3,(H,25,26)
InChIKeyBIEVINYJJDEVLY-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.92
Rot. Bonds6

About 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid

2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid (PubChem CID 168639210) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
PubChem CID168639210
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3cccc(NCC(O)CCl)c3)cc(C(=O)O)c2c1
InChIInChI=1S/C20H19ClN2O3/c1-12-5-6-18-16(7-12)17(20(25)26)9-19(23-18)13-3-2-4-14(8-13)22-11-15(24)10-21/h2-9,15,22,24H,10-11H2,1H3,(H,25,26)
InChIKeyBIEVINYJJDEVLY-UHFFFAOYSA-N
XLogP3.92
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2-cyanoacetyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168522691
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
CID 1229845
1-chloro-3-[3-(6-iodoimidazo[1,2-a]pyridin-2-yl)anilino]propan-2-ol
CID 168640406
2-(2-carboxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 15376151
N-(3,4-dichlorophenyl)-6-methyl-2-phenylquinoline-4-carboxamide
CID 3131018
1-chloro-3-[3-(1H-imidazol-5-yl)anilino]propan-2-ol
CID 168637573
N-ethoxy-6-methyl-2-phenylquinoline-4-carboxamide
CID 31098936
2-(3-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4744706
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid (CID 168639210) is 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid is Cc1ccc2nc(-c3cccc(NCC(O)CCl)c3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
The InChIKey is BIEVINYJJDEVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-12-5-6-18-16(7-12)17(20(25)26)9-19(23-18)13-3-2-4-14(8-13)22-11-15(24)10-21/h2-9,15,22,24H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid?
2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid has a molecular weight of 370.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 168639210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).