3-[2-(bromomethyl)pentyl-methylamino]benzonitrile

C14H19BrN2 — CID 65013046

IUPAC3-[2-(bromomethyl)pentyl-methylamino]benzonitrile
SMILESCCCC(CBr)CN(C)c1cccc(C#N)c1
InChIInChI=1S/C14H19BrN2/c1-3-5-13(9-15)11-17(2)14-7-4-6-12(8-14)10-16/h4,6-8,13H,3,5,9,11H2,1-2H3
InChIKeyRHUZRRUGIRDMKV-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.81
Rot. Bonds6

About 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile

3-[2-(bromomethyl)pentyl-methylamino]benzonitrile (PubChem CID 65013046) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)pentyl-methylamino]benzonitrile
PubChem CID65013046
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name3-[2-(bromomethyl)pentyl-methylamino]benzonitrile
SMILESCCCC(CBr)CN(C)c1cccc(C#N)c1
InChIInChI=1S/C14H19BrN2/c1-3-5-13(9-15)11-17(2)14-7-4-6-12(8-14)10-16/h4,6-8,13H,3,5,9,11H2,1-2H3
InChIKeyRHUZRRUGIRDMKV-UHFFFAOYSA-N
XLogP3.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile
CID 62970802
N-[2-(bromomethyl)pentyl]-4-ethyl-N-methylaniline
CID 65012587
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
ethane;3-[methyl-[1-(2-methylphenyl)butyl]amino]benzonitrile
CID 143684734
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
CID 62982409
3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile
CID 65003005
3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
CID 65092958
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
CID 171541289
2-(3-cyano-N-methylanilino)-N,N-diethylpropanamide
CID 62982606
3-[(2-amino-6-bromophenyl)methyl-methylamino]benzonitrile
CID 62970427

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile?
The IUPAC name of 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile (CID 65013046) is 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile.
What is the SMILES notation for 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile?
The canonical SMILES for 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile is CCCC(CBr)CN(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile?
The InChIKey is RHUZRRUGIRDMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-3-5-13(9-15)11-17(2)14-7-4-6-12(8-14)10-16/h4,6-8,13H,3,5,9,11H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile?
3-[2-(bromomethyl)pentyl-methylamino]benzonitrile has a molecular weight of 295.22 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)pentyl-methylamino]benzonitrile is sourced from PubChem (CID 65013046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).