3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile

C16H18BrN3O — CID 107083470

IUPAC3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc2ccccc2cc1CBr
InChIInChI=1S/C16H18BrN3O/c1-21-10-9-20(8-4-7-18)16-14(12-17)11-13-5-2-3-6-15(13)19-16/h2-3,5-6,11H,4,8-10,12H2,1H3
InChIKeyUNOXRUSGRUDABS-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.50
Rot. Bonds7

About 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile

3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 107083470) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID107083470
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc2ccccc2cc1CBr
InChIInChI=1S/C16H18BrN3O/c1-21-10-9-20(8-4-7-18)16-14(12-17)11-13-5-2-3-6-15(13)19-16/h2-3,5-6,11H,4,8-10,12H2,1H3
InChIKeyUNOXRUSGRUDABS-UHFFFAOYSA-N
XLogP3.50
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile
CID 107081859
3-(bromomethyl)-N,N-dibutylquinolin-2-amine
CID 107079757
2-[2-cyanoethyl(2-methoxyethyl)amino]quinoline-4-carbonitrile
CID 63884258
3-[2-methoxyethyl-[(2-methylquinolin-4-yl)methyl]amino]propanenitrile
CID 79046293
3-N,3-N-bis(2-methoxyethyl)quinoxaline-2,3-diamine
CID 102986130
N'-[3-(bromomethyl)quinolin-2-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 107085501
3-(bromomethyl)-N-ethyl-N-methylquinolin-2-amine
CID 107079806
3-[2,1-benzothiazol-3-yl(2-methoxyethyl)amino]propanenitrile
CID 66356130
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-(bromomethyl)-N-methyl-N-(2-methylphenyl)quinolin-2-amine
CID 107082571
3-[2-(chloromethyl)-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285124

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile (CID 107083470) is 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1nc2ccccc2cc1CBr.
What is the InChIKey of 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is UNOXRUSGRUDABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-21-10-9-20(8-4-7-18)16-14(12-17)11-13-5-2-3-6-15(13)19-16/h2-3,5-6,11H,4,8-10,12H2,1H3.
What are the key properties of 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile?
3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 348.24 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)quinolin-2-yl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 107083470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).