3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline

C17H22ClN3 — CID 114538478

IUPAC3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline
SMILESCC1CN(c2nc3ccccc3cc2CCl)CC(C)N1C
InChIInChI=1S/C17H22ClN3/c1-12-10-21(11-13(2)20(12)3)17-15(9-18)8-14-6-4-5-7-16(14)19-17/h4-8,12-13H,9-11H2,1-3H3
InChIKeyZTQMXEWVQPMJAK-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.50
Rot. Bonds2

About 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline

3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline (PubChem CID 114538478) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline
PubChem CID114538478
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline
SMILESCC1CN(c2nc3ccccc3cc2CCl)CC(C)N1C
InChIInChI=1S/C17H22ClN3/c1-12-10-21(11-13(2)20(12)3)17-15(9-18)8-14-6-4-5-7-16(14)19-17/h4-8,12-13H,9-11H2,1-3H3
InChIKeyZTQMXEWVQPMJAK-UHFFFAOYSA-N
XLogP3.50
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(chloromethyl)quinolin-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 63164336
1-[2-(3,5-dimethylpiperidin-1-yl)quinolin-3-yl]-N-methylmethanamine
CID 43281052
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)quinolin-3-yl]-N-methylmethanamine
CID 115560704
4-[3-(chloromethyl)quinolin-2-yl]-3,3-dimethylmorpholine
CID 61432845
[1-(3,4,5-trimethylpiperazin-1-yl)isoquinolin-3-yl]methanol
CID 114538878
4-[4-chloro-2-(chloromethyl)phenyl]-1,2,6-trimethylpiperazine
CID 114846844
4-[4-(chloromethyl)-3-pyridinyl]-1,2,6-trimethylpiperazine
CID 105067542
2-[2-(3-methoxypyrrolidin-1-yl)quinolin-3-yl]ethanamine
CID 103540590
1-[3-(bromomethyl)quinolin-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 107083281
1-[3-[(propan-2-ylamino)methyl]quinolin-2-yl]pyrrolidin-3-ol
CID 62941726
N-[(2-piperidin-1-ylquinolin-3-yl)methyl]cyclopropanamine
CID 43281135
[2-(4-ethylpiperidin-1-yl)quinolin-3-yl]methanol
CID 61421257

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline (CID 114538478) is 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline is CC1CN(c2nc3ccccc3cc2CCl)CC(C)N1C.
What is the InChIKey of 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline?
The InChIKey is ZTQMXEWVQPMJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-12-10-21(11-13(2)20(12)3)17-15(9-18)8-14-6-4-5-7-16(14)19-17/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline?
3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline has a molecular weight of 303.84 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)quinoline is sourced from PubChem (CID 114538478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).