5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile

C15H20BrN3 — CID 114063586

IUPAC5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)CC1CCCN1c1ccc(CBr)cc1C#N
InChIInChI=1S/C15H20BrN3/c1-18(2)11-14-4-3-7-19(14)15-6-5-12(9-16)8-13(15)10-17/h5-6,8,14H,3-4,7,9,11H2,1-2H3
InChIKeyWAGWHHSFDIRLID-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.98
Rot. Bonds4

About 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile

5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 114063586) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
PubChem CID114063586
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
SMILESCN(C)CC1CCCN1c1ccc(CBr)cc1C#N
InChIInChI=1S/C15H20BrN3/c1-18(2)11-14-4-3-7-19(14)15-6-5-12(9-16)8-13(15)10-17/h5-6,8,14H,3-4,7,9,11H2,1-2H3
InChIKeyWAGWHHSFDIRLID-UHFFFAOYSA-N
XLogP2.98
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 62885047
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 114063537
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
1-[1-[5-(bromomethyl)-2-pyridinyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082892
[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorophenyl]methanol
CID 62887739
1-[1-[4-(aminomethyl)-2-fluorophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62885527
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
CID 62908139
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62888978
2-chloro-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 83076830
2-[2-(methylaminomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 115316994

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile (CID 114063586) is 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile is CN(C)CC1CCCN1c1ccc(CBr)cc1C#N.
What is the InChIKey of 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is WAGWHHSFDIRLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-18(2)11-14-4-3-7-19(14)15-6-5-12(9-16)8-13(15)10-17/h5-6,8,14H,3-4,7,9,11H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile?
5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 114063586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).