3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile

C13H23BrN2O — CID 65004300

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC1(CBr)CCOCC1
InChIInChI=1S/C13H23BrN2O/c1-3-16(9-12(2)8-15)11-13(10-14)4-6-17-7-5-13/h12H,3-7,9-11H2,1-2H3
InChIKeyKKOLQNMPXJLHNY-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.66
Rot. Bonds6

About 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile

3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 65004300) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile
PubChem CID65004300
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC1(CBr)CCOCC1
InChIInChI=1S/C13H23BrN2O/c1-3-16(9-12(2)8-15)11-13(10-14)4-6-17-7-5-13/h12H,3-7,9-11H2,1-2H3
InChIKeyKKOLQNMPXJLHNY-UHFFFAOYSA-N
XLogP2.66
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile
CID 65004302
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile
CID 65004460
N-[[1-(bromomethyl)cyclobutyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 65009142
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 65001962
N-[[4-(aminomethyl)oxan-4-yl]methyl]-N,2-diethylbutan-1-amine
CID 62391508
N-ethyl-2-methyl-N-[[4-[(propan-2-ylamino)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62392347
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
CID 65004646
[3-[[ethyl(2-methylpropyl)amino]methyl]oxolan-3-yl]methanol
CID 62270740
N-ethyl-N-[[4-[(propan-2-ylamino)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62391813
4-(bromomethyl)-4-(2-methylpentyl)oxane
CID 66049300
4-(bromomethyl)-4-(4-methylpentyl)oxane
CID 83168882

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile (CID 65004300) is 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is KKOLQNMPXJLHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-3-16(9-12(2)8-15)11-13(10-14)4-6-17-7-5-13/h12H,3-7,9-11H2,1-2H3.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile?
3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 303.24 g/mol, XLogP of 2.66, 6 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-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 65004300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).