5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile

C15H19BrN2O — CID 114063599

IUPAC5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCOCC1)c1ccc(CBr)cc1C#N
InChIInChI=1S/C15H19BrN2O/c1-18(11-12-4-6-19-7-5-12)15-3-2-13(9-16)8-14(15)10-17/h2-3,8,12H,4-7,9,11H2,1H3
InChIKeyJHKJQAWTXBYABA-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.32
Rot. Bonds4

About 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile

5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile (PubChem CID 114063599) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
PubChem CID114063599
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCOCC1)c1ccc(CBr)cc1C#N
InChIInChI=1S/C15H19BrN2O/c1-18(11-12-4-6-19-7-5-12)15-3-2-13(9-16)8-14(15)10-17/h2-3,8,12H,4-7,9,11H2,1H3
InChIKeyJHKJQAWTXBYABA-UHFFFAOYSA-N
XLogP3.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.32
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

5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 63707524
4-(bromomethyl)-2-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082869
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline
CID 82968663
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 107083438
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
N,2-dimethyl-N-(oxan-4-ylmethyl)-4-(propylaminomethyl)aniline
CID 63711399
4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 107081234
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 78948266
5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 114063537
2-methoxy-N,4-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 170279439

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile (CID 114063599) is 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile is CN(CC1CCOCC1)c1ccc(CBr)cc1C#N.
What is the InChIKey of 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
The InChIKey is JHKJQAWTXBYABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-18(11-12-4-6-19-7-5-12)15-3-2-13(9-16)8-14(15)10-17/h2-3,8,12H,4-7,9,11H2,1H3.
What are the key properties of 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile?
5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 114063599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).