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

C12H21BrN2O — CID 65004460

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC1(CBr)CCOCC1
InChIInChI=1S/C12H21BrN2O/c1-11(3-6-14)15(2)10-12(9-13)4-7-16-8-5-12/h11H,3-5,7-10H2,1-2H3
InChIKeyKOAWIFDPPLJQST-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.41
Rot. Bonds5

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

3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile (PubChem CID 65004460) 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]butanenitrile.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile
PubChem CID65004460
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC1(CBr)CCOCC1
InChIInChI=1S/C12H21BrN2O/c1-11(3-6-14)15(2)10-12(9-13)4-7-16-8-5-12/h11H,3-5,7-10H2,1-2H3
InChIKeyKOAWIFDPPLJQST-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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

N-[[4-(bromomethyl)oxan-4-yl]methyl]-N,3-dimethylbutan-2-amine
CID 65004499
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]-2-methylpropanenitrile
CID 65004302
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
CID 65004646
3-[[4-(bromomethyl)oxan-4-yl]methyl-ethylamino]-2-methylpropanenitrile
CID 65004300
2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]propan-1-ol
CID 104554785
N-[[1-(bromomethyl)cyclobutyl]methyl]-N-methylpropan-2-amine
CID 65009190
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol
CID 112667555
4-(bromomethyl)-4-(2-methylpentyl)oxane
CID 66049300
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methylcyclopentanamine
CID 65004803
3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile
CID 65013729
4-(bromomethyl)-4-(ethylsulfonylmethyl)oxane
CID 65004666
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyloxolan-3-amine
CID 82748066

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile (CID 65004460) is 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile is CC(CC#N)N(C)CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile?
The InChIKey is KOAWIFDPPLJQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-11(3-6-14)15(2)10-12(9-13)4-7-16-8-5-12/h11H,3-5,7-10H2,1-2H3.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile?
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]butanenitrile has a molecular weight of 289.22 g/mol, XLogP of 2.41, 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]butanenitrile is sourced from PubChem (CID 65004460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).