3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile

C11H21BrN2O — CID 64997955

IUPAC3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile
SMILESCCC(CBr)CN(CCC#N)CCOC
InChIInChI=1S/C11H21BrN2O/c1-3-11(9-12)10-14(6-4-5-13)7-8-15-2/h11H,3-4,6-10H2,1-2H3
InChIKeyKWIAIMIOSRVQSD-UHFFFAOYSA-N
MW277.21 g/mol
LogP2.27
Rot. Bonds9

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

3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 64997955) has the molecular formula C11H21BrN2O and a molecular weight of 277.21 g/mol. Its IUPAC name is 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID64997955
Molecular FormulaC11H21BrN2O
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile
SMILESCCC(CBr)CN(CCC#N)CCOC
InChIInChI=1S/C11H21BrN2O/c1-3-11(9-12)10-14(6-4-5-13)7-8-15-2/h11H,3-4,6-10H2,1-2H3
InChIKeyKWIAIMIOSRVQSD-UHFFFAOYSA-N
XLogP2.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 52.27
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-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile (CID 64997955) is 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile is CCC(CBr)CN(CCC#N)CCOC.
What is the InChIKey of 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is KWIAIMIOSRVQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O/c1-3-11(9-12)10-14(6-4-5-13)7-8-15-2/h11H,3-4,6-10H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile?
3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 277.21 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)butyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 64997955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).