3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile

C11H19BrN2O — CID 65004646

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)CC1(CBr)CCOCC1
InChIInChI=1S/C11H19BrN2O/c1-14(6-2-5-13)10-11(9-12)3-7-15-8-4-11/h2-4,6-10H2,1H3
InChIKeyMNYAOHPTJXLERE-UHFFFAOYSA-N
MW275.19 g/mol
LogP2.02
Rot. Bonds5

About 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile

3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile (PubChem CID 65004646) has the molecular formula C11H19BrN2O and a molecular weight of 275.19 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
PubChem CID65004646
Molecular FormulaC11H19BrN2O
Molecular Weight275.19 g/mol
Exact Mass274.07
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)CC1(CBr)CCOCC1
InChIInChI=1S/C11H19BrN2O/c1-14(6-2-5-13)10-11(9-12)3-7-15-8-4-11/h2-4,6-10H2,1H3
InChIKeyMNYAOHPTJXLERE-UHFFFAOYSA-N
XLogP2.02
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 52.02
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-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile (CID 65004646) is 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile is CN(CCC#N)CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile?
The InChIKey is MNYAOHPTJXLERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O/c1-14(6-2-5-13)10-11(9-12)3-7-15-8-4-11/h2-4,6-10H2,1H3.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile?
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile has a molecular weight of 275.19 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile is sourced from PubChem (CID 65004646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).