2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride

C24H31Cl2N3O2 — CID 68830038

IUPAC2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride
SMILESCNC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIInChI=1S/C24H29N3O2.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)27-22)29-14-23(28)26-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3,(H,26,28);2*1H
InChIKeyOTHFHIGNOUUXKH-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.84
Rot. Bonds7

About 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride (PubChem CID 68830038) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride
PubChem CID68830038
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride
SMILESCNC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIInChI=1S/C24H29N3O2.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)27-22)29-14-23(28)26-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3,(H,26,28);2*1H
InChIKeyOTHFHIGNOUUXKH-UHFFFAOYSA-N
XLogP4.84
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-(methylamino)-2-oxoethoxy]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68829831
methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
CID 90664828
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
CID 68828690
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxypropanamide
CID 91246603
2-[3-(aminomethyl)-2-(2-methylpropyl)-4-phenylquinolin-6-yl]oxyacetamide
CID 56659853
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethyl ethaneperoxoate
CID 87715905
(4-methylphenyl)sulfonyl 2-[2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyethoxy]acetate
CID 87590892
[6-(cyanomethoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methylcarbamic acid
CID 68834233
[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride
CID 68828947
2-[3-(aminomethyl)-2-(2-methylpropyl)-4-thiophen-2-ylquinolin-6-yl]oxyacetamide
CID 68828791
6-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]hexanoic acid;dihydrochloride
CID 51050550
[6-(4-amino-4-oxobutoxy)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl N-tert-butylcarbamate
CID 91370597

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride (CID 68830038) is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride is CNC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride?
The InChIKey is OTHFHIGNOUUXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)27-22)29-14-23(28)26-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3,(H,26,28);2*1H.
What are the key properties of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride?
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride has a molecular weight of 464.44 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxy-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 68830038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).