3-bromo-4-(dibenzylamino)butanenitrile

C18H19BrN2 — CID 16731422

IUPAC3-bromo-4-(dibenzylamino)butanenitrile
SMILESN#CCC(Br)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H19BrN2/c19-18(11-12-20)15-21(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10,18H,11,13-15H2
InChIKeyVQZRSPXJDABOAH-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.37
Rot. Bonds7

About 3-bromo-4-(dibenzylamino)butanenitrile

3-bromo-4-(dibenzylamino)butanenitrile (PubChem CID 16731422) has the molecular formula C18H19BrN2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-bromo-4-(dibenzylamino)butanenitrile.

Molecular Properties

Compound Name3-bromo-4-(dibenzylamino)butanenitrile
PubChem CID16731422
Molecular FormulaC18H19BrN2
Molecular Weight343.27 g/mol
Exact Mass342.07
IUPAC Name3-bromo-4-(dibenzylamino)butanenitrile
SMILESN#CCC(Br)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H19BrN2/c19-18(11-12-20)15-21(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10,18H,11,13-15H2
InChIKeyVQZRSPXJDABOAH-UHFFFAOYSA-N
XLogP4.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.37
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

4-bromo-5-(dibenzylamino)pentanenitrile
CID 23583442
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
(2R)-N,N-dibenzyl-2-fluoro-3-phenylpropan-1-amine
CID 122216645
(2R)-3-[benzyl(ethyl)amino]-2-methylpropanenitrile
CID 39161374
benzyl(cyano)cyanamide
CID 151460477
(2S,3R)-2-[benzyl(methyl)amino]-3-phenylpentanedinitrile
CID 101450206
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
2-[benzyl(trimethylsilylmethyl)amino]acetonitrile
CID 560960
(2R)-N,N-dibenzyl-2-chloro-2-phenylethanamine
CID 92858642
2-(dibenzylamino)-1-phenylethanethiol
CID 134972021
(1R)-N,N,N',N'-tetrabenzyl-1-phenylethane-1,2-diamine
CID 30741988
N-benzyl-3-cyano-N,2-dimethylpropanamide
CID 82113791

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(dibenzylamino)butanenitrile?
The IUPAC name of 3-bromo-4-(dibenzylamino)butanenitrile (CID 16731422) is 3-bromo-4-(dibenzylamino)butanenitrile.
What is the SMILES notation for 3-bromo-4-(dibenzylamino)butanenitrile?
The canonical SMILES for 3-bromo-4-(dibenzylamino)butanenitrile is N#CCC(Br)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-bromo-4-(dibenzylamino)butanenitrile?
The InChIKey is VQZRSPXJDABOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2/c19-18(11-12-20)15-21(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17/h1-10,18H,11,13-15H2.
What are the key properties of 3-bromo-4-(dibenzylamino)butanenitrile?
3-bromo-4-(dibenzylamino)butanenitrile has a molecular weight of 343.27 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(dibenzylamino)butanenitrile is sourced from PubChem (CID 16731422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).