4-bromo-5-(dibenzylamino)pentanenitrile

C19H21BrN2 — CID 23583442

IUPAC4-bromo-5-(dibenzylamino)pentanenitrile
SMILESN#CCCC(Br)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H21BrN2/c20-19(12-7-13-21)16-22(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12,14-16H2
InChIKeyBEJMXLLSKVAYOP-UHFFFAOYSA-N
MW357.30 g/mol
LogP4.76
Rot. Bonds8

About 4-bromo-5-(dibenzylamino)pentanenitrile

4-bromo-5-(dibenzylamino)pentanenitrile (PubChem CID 23583442) has the molecular formula C19H21BrN2 and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-bromo-5-(dibenzylamino)pentanenitrile.

Molecular Properties

Compound Name4-bromo-5-(dibenzylamino)pentanenitrile
PubChem CID23583442
Molecular FormulaC19H21BrN2
Molecular Weight357.30 g/mol
Exact Mass356.09
IUPAC Name4-bromo-5-(dibenzylamino)pentanenitrile
SMILESN#CCCC(Br)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H21BrN2/c20-19(12-7-13-21)16-22(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12,14-16H2
InChIKeyBEJMXLLSKVAYOP-UHFFFAOYSA-N
XLogP4.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 54.76
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-bromo-4-(dibenzylamino)butanenitrile
CID 16731422
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
(4R)-4-hydroxy-6-phenylhexanenitrile
CID 15648925
4-[amino(benzyl)amino]butanenitrile
CID 139772138
(2R)-N,N-dibenzyl-2-fluoro-3-phenylpropan-1-amine
CID 122216645
(2R)-3-[benzyl(ethyl)amino]-2-methylpropanenitrile
CID 39161374
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
3-[3-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxypropoxy]propanenitrile
CID 138694775
benzyl(cyano)cyanamide
CID 151460477
3-[benzyl(phenacyl)amino]propanenitrile
CID 12922240
N-benzyl-2-(bromomethyl)-N-propylbutan-1-amine
CID 130848534
2-[benzyl(trimethylsilylmethyl)amino]acetonitrile
CID 560960

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(dibenzylamino)pentanenitrile?
The IUPAC name of 4-bromo-5-(dibenzylamino)pentanenitrile (CID 23583442) is 4-bromo-5-(dibenzylamino)pentanenitrile.
What is the SMILES notation for 4-bromo-5-(dibenzylamino)pentanenitrile?
The canonical SMILES for 4-bromo-5-(dibenzylamino)pentanenitrile is N#CCCC(Br)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-bromo-5-(dibenzylamino)pentanenitrile?
The InChIKey is BEJMXLLSKVAYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2/c20-19(12-7-13-21)16-22(14-17-8-3-1-4-9-17)15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12,14-16H2.
What are the key properties of 4-bromo-5-(dibenzylamino)pentanenitrile?
4-bromo-5-(dibenzylamino)pentanenitrile has a molecular weight of 357.30 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(dibenzylamino)pentanenitrile is sourced from PubChem (CID 23583442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).