[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride

C21H25Cl3N4 — CID 166485443

IUPAC[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride
SMILESCc1c(CN)cccc1-c1ccc2nc(N3CCNCC3)c(Cl)cc2c1.Cl.Cl
InChIInChI=1S/C21H23ClN4.2ClH/c1-14-16(13-23)3-2-4-18(14)15-5-6-20-17(11-15)12-19(22)21(25-20)26-9-7-24-8-10-26;;/h2-6,11-12,24H,7-10,13,23H2,1H3;2*1H
InChIKeyQZVFIPRFEZCBOQ-UHFFFAOYSA-N
MW439.82 g/mol
LogP4.58
Rot. Bonds3

About [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride

[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride (PubChem CID 166485443) has the molecular formula C21H25Cl3N4 and a molecular weight of 439.82 g/mol. Its IUPAC name is [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride
PubChem CID166485443
Molecular FormulaC21H25Cl3N4
Molecular Weight439.82 g/mol
Exact Mass438.11
IUPAC Name[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride
SMILESCc1c(CN)cccc1-c1ccc2nc(N3CCNCC3)c(Cl)cc2c1.Cl.Cl
InChIInChI=1S/C21H23ClN4.2ClH/c1-14-16(13-23)3-2-4-18(14)15-5-6-20-17(11-15)12-19(22)21(25-20)26-9-7-24-8-10-26;;/h2-6,11-12,24H,7-10,13,23H2,1H3;2*1H
InChIKeyQZVFIPRFEZCBOQ-UHFFFAOYSA-N
XLogP4.58
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.82
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-2-piperazin-1-ylquinolin-6-yl)phenyl]methanamine
CID 166485251
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methoxyphenyl]methanamine;dihydrochloride
CID 166485387
3-chloro-2-piperazin-1-yl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinoline;dihydrochloride
CID 166485514
[5-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 166485547
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-5-methoxyphenyl]methanamine
CID 166485454
N'-(3-chloro-2-piperazin-1-ylquinolin-6-yl)butane-1,4-diamine
CID 166485360
[1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-yl]methanamine;dihydrochloride
CID 171851681
2-[4-(3-chloro-2-piperazin-1-ylquinolin-6-yl)triazol-1-yl]-N,N-dimethylethanamine
CID 166485324
3-chloro-2-piperazin-1-yl-6-piperidin-1-ylquinoline
CID 166485216
3-chloro-2-piperazin-1-yl-N-piperidin-4-ylquinolin-6-amine;dihydrochloride
CID 166485276
(3R)-1-(3-chloro-2-piperazin-1-ylquinolin-6-yl)pyrrolidin-3-amine;dihydrochloride
CID 166485583
6-fluoro-3-methyl-2-piperazin-1-ylquinoline
CID 28809528

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride?
The IUPAC name of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride (CID 166485443) is [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride.
What is the SMILES notation for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride?
The canonical SMILES for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride is Cc1c(CN)cccc1-c1ccc2nc(N3CCNCC3)c(Cl)cc2c1.Cl.Cl.
What is the InChIKey of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride?
The InChIKey is QZVFIPRFEZCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4.2ClH/c1-14-16(13-23)3-2-4-18(14)15-5-6-20-17(11-15)12-19(22)21(25-20)26-9-7-24-8-10-26;;/h2-6,11-12,24H,7-10,13,23H2,1H3;2*1H.
What are the key properties of [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride?
[3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride has a molecular weight of 439.82 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-2-piperazin-1-ylquinolin-6-yl)-2-methylphenyl]methanamine;dihydrochloride is sourced from PubChem (CID 166485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).