3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile

C16H18BrN3 — CID 107081859

IUPAC3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc2ccccc2cc1CBr
InChIInChI=1S/C16H18BrN3/c1-12(2)20(9-5-8-18)16-14(11-17)10-13-6-3-4-7-15(13)19-16/h3-4,6-7,10,12H,5,9,11H2,1-2H3
InChIKeyWERFFHDJMBWMAX-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.26
Rot. Bonds5

About 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile

3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile (PubChem CID 107081859) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile
PubChem CID107081859
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc2ccccc2cc1CBr
InChIInChI=1S/C16H18BrN3/c1-12(2)20(9-5-8-18)16-14(11-17)10-13-6-3-4-7-15(13)19-16/h3-4,6-7,10,12H,5,9,11H2,1-2H3
InChIKeyWERFFHDJMBWMAX-UHFFFAOYSA-N
XLogP4.26
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile (CID 107081859) is 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1nc2ccccc2cc1CBr.
What is the InChIKey of 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile?
The InChIKey is WERFFHDJMBWMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c1-12(2)20(9-5-8-18)16-14(11-17)10-13-6-3-4-7-15(13)19-16/h3-4,6-7,10,12H,5,9,11H2,1-2H3.
What are the key properties of 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile?
3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile has a molecular weight of 332.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 107081859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).