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

C12H21BrN2O — CID 65004302

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC1(CBr)CCOCC1
InChIInChI=1S/C12H21BrN2O/c1-11(7-14)8-15(2)10-12(9-13)3-5-16-6-4-12/h11H,3-6,8-10H2,1-2H3
InChIKeyYIOZQCYVGVIQFE-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.27
Rot. Bonds5

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

3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile (PubChem CID 65004302) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile
PubChem CID65004302
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)CC1(CBr)CCOCC1
InChIInChI=1S/C12H21BrN2O/c1-11(7-14)8-15(2)10-12(9-13)3-5-16-6-4-12/h11H,3-6,8-10H2,1-2H3
InChIKeyYIOZQCYVGVIQFE-UHFFFAOYSA-N
XLogP2.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
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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Related Compounds

3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile
CID 65004300
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
CID 65004646
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile
CID 65004460
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
1-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]propan-2-ol
CID 62392254
4-[[[1-(bromomethyl)cyclopropyl]methyl-methylamino]methyl]oxan-4-ol
CID 114952439
4-(bromomethyl)-4-(4-methylpentyl)oxane
CID 83168882
4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
CID 65004529
N-[[1-(bromomethyl)cyclobutyl]methyl]-N,2-dimethylbutan-1-amine
CID 65009362
N-[[1-(bromomethyl)cyclopentyl]methyl]-N,2-dimethylbutan-1-amine
CID 65001469
N-[[4-[[methyl(2-methylpropyl)amino]methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62392859
N-[[1-(bromomethyl)cyclopentyl]methyl]-N,3-dimethylbutan-1-amine
CID 65003333

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile (CID 65004302) is 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is YIOZQCYVGVIQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-11(7-14)8-15(2)10-12(9-13)3-5-16-6-4-12/h11H,3-6,8-10H2,1-2H3.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile?
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 289.22 g/mol, XLogP of 2.27, 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]-2-methylpropanenitrile is sourced from PubChem (CID 65004302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).