N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride

C19H20BrClN2O2 — CID 56840764

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride
SMILESCOc1cc(Br)c(CCNc2ccnc3ccccc23)cc1OC.Cl
InChIInChI=1S/C19H19BrN2O2.ClH/c1-23-18-11-13(15(20)12-19(18)24-2)7-9-21-17-8-10-22-16-6-4-3-5-14(16)17;/h3-6,8,10-12H,7,9H2,1-2H3,(H,21,22);1H
InChIKeyXITOBUCCKRWECP-UHFFFAOYSA-N
MW423.74 g/mol
LogP5.09
Rot. Bonds6

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride (PubChem CID 56840764) has the molecular formula C19H20BrClN2O2 and a molecular weight of 423.74 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride
PubChem CID56840764
Molecular FormulaC19H20BrClN2O2
Molecular Weight423.74 g/mol
Exact Mass422.04
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride
SMILESCOc1cc(Br)c(CCNc2ccnc3ccccc23)cc1OC.Cl
InChIInChI=1S/C19H19BrN2O2.ClH/c1-23-18-11-13(15(20)12-19(18)24-2)7-9-21-17-8-10-22-16-6-4-3-5-14(16)17;/h3-6,8,10-12H,7,9H2,1-2H3,(H,21,22);1H
InChIKeyXITOBUCCKRWECP-UHFFFAOYSA-N
XLogP5.09
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride (CID 56840764) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride is COc1cc(Br)c(CCNc2ccnc3ccccc23)cc1OC.Cl.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride?
The InChIKey is XITOBUCCKRWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2.ClH/c1-23-18-11-13(15(20)12-19(18)24-2)7-9-21-17-8-10-22-16-6-4-3-5-14(16)17;/h3-6,8,10-12H,7,9H2,1-2H3,(H,21,22);1H.
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride has a molecular weight of 423.74 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine;hydrochloride is sourced from PubChem (CID 56840764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).