2-(azocan-1-yl)-3-(bromomethyl)quinoline

C17H21BrN2 — CID 107079697

IUPAC2-(azocan-1-yl)-3-(bromomethyl)quinoline
SMILESBrCc1cc2ccccc2nc1N1CCCCCCC1
InChIInChI=1S/C17H21BrN2/c18-13-15-12-14-8-4-5-9-16(14)19-17(15)20-10-6-2-1-3-7-11-20/h4-5,8-9,12H,1-3,6-7,10-11,13H2
InChIKeyAUNWQSZEVFSIRT-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.90
Rot. Bonds2

About 2-(azocan-1-yl)-3-(bromomethyl)quinoline

2-(azocan-1-yl)-3-(bromomethyl)quinoline (PubChem CID 107079697) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-(azocan-1-yl)-3-(bromomethyl)quinoline.

Molecular Properties

Compound Name2-(azocan-1-yl)-3-(bromomethyl)quinoline
PubChem CID107079697
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name2-(azocan-1-yl)-3-(bromomethyl)quinoline
SMILESBrCc1cc2ccccc2nc1N1CCCCCCC1
InChIInChI=1S/C17H21BrN2/c18-13-15-12-14-8-4-5-9-16(14)19-17(15)20-10-6-2-1-3-7-11-20/h4-5,8-9,12H,1-3,6-7,10-11,13H2
InChIKeyAUNWQSZEVFSIRT-UHFFFAOYSA-N
XLogP4.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline
CID 107082936
N-methyl-1-(2-piperidin-1-ylquinolin-3-yl)methanamine
CID 43281139
1-[2-(azocan-1-yl)quinolin-3-yl]-N-methylmethanamine
CID 43281388
N-[(2-piperidin-1-ylquinolin-3-yl)methyl]cyclopropanamine
CID 43281135
2-[(2-piperidin-1-ylquinolin-3-yl)methylamino]propane-1,3-diol
CID 146125966
1-[3-(bromomethyl)quinolin-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 107083281
3-(bromomethyl)-2-(2-ethylpiperidin-1-yl)quinoline
CID 107079898
1-[2-(methoxymethyl)phenyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]methanamine
CID 119106670
3-(bromomethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)quinoline
CID 107084254
1-cyclopropyl-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]piperidin-4-amine
CID 119106658
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-piperidin-1-ylquinolin-3-yl)methanamine
CID 119127944
(3R)-3-[[(2-piperidin-1-ylquinolin-3-yl)methylamino]methyl]pentan-1-ol
CID 96538245

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-3-(bromomethyl)quinoline?
The IUPAC name of 2-(azocan-1-yl)-3-(bromomethyl)quinoline (CID 107079697) is 2-(azocan-1-yl)-3-(bromomethyl)quinoline.
What is the SMILES notation for 2-(azocan-1-yl)-3-(bromomethyl)quinoline?
The canonical SMILES for 2-(azocan-1-yl)-3-(bromomethyl)quinoline is BrCc1cc2ccccc2nc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-3-(bromomethyl)quinoline?
The InChIKey is AUNWQSZEVFSIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c18-13-15-12-14-8-4-5-9-16(14)19-17(15)20-10-6-2-1-3-7-11-20/h4-5,8-9,12H,1-3,6-7,10-11,13H2.
What are the key properties of 2-(azocan-1-yl)-3-(bromomethyl)quinoline?
2-(azocan-1-yl)-3-(bromomethyl)quinoline has a molecular weight of 333.27 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-3-(bromomethyl)quinoline is sourced from PubChem (CID 107079697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).