3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile

C10H19BrN2O — CID 64995233

IUPAC3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(C)CBr
InChIInChI=1S/C10H19BrN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h10H,3,5-9H2,1-2H3
InChIKeyKXFMCHLMTIYQKM-UHFFFAOYSA-N
MW263.18 g/mol
LogP1.88
Rot. Bonds8

About 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile

3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 64995233) has the molecular formula C10H19BrN2O and a molecular weight of 263.18 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID64995233
Molecular FormulaC10H19BrN2O
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(C)CBr
InChIInChI=1S/C10H19BrN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h10H,3,5-9H2,1-2H3
InChIKeyKXFMCHLMTIYQKM-UHFFFAOYSA-N
XLogP1.88
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 51.88
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-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile (CID 64995233) is 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)CC(C)CBr.
What is the InChIKey of 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is KXFMCHLMTIYQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O/c1-10(8-11)9-13(5-3-4-12)6-7-14-2/h10H,3,5-9H2,1-2H3.
What are the key properties of 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile?
3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 263.18 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-methylpropyl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 64995233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).