5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile

C15H20BrN3 — CID 114063537

IUPAC5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2ccc(CBr)cc2C#N)CC1
InChIInChI=1S/C15H20BrN3/c1-18(2)14-5-7-19(8-6-14)15-4-3-12(10-16)9-13(15)11-17/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyQHGBELQGBVLXMD-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.98
Rot. Bonds3

About 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile

5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile (PubChem CID 114063537) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
PubChem CID114063537
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2ccc(CBr)cc2C#N)CC1
InChIInChI=1S/C15H20BrN3/c1-18(2)14-5-7-19(8-6-14)15-4-3-12(10-16)9-13(15)11-17/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyQHGBELQGBVLXMD-UHFFFAOYSA-N
XLogP2.98
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.98
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

2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile
CID 139410160
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
1-[4-(bromomethyl)-2-fluorophenyl]-N,N-dimethylpiperidin-4-amine
CID 107080540
5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 114063586
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 155709361
1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 155709362
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
3-chloro-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carbonitrile
CID 107057012
5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 114063518
2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811065
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile (CID 114063537) is 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile is CN(C)C1CCN(c2ccc(CBr)cc2C#N)CC1.
What is the InChIKey of 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
The InChIKey is QHGBELQGBVLXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-18(2)14-5-7-19(8-6-14)15-4-3-12(10-16)9-13(15)11-17/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile?
5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 114063537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).