2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine

C19H22BrN3 — CID 167692290

IUPAC2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine
SMILESN#CCBr.N#CCCCc1ccccc1.NCc1ccccc1
InChIInChI=1S/C10H11N.C7H9N.C2H2BrN/c11-9-5-4-8-10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;3-1-2-4/h1-3,6-7H,4-5,8H2;1-5H,6,8H2;1H2
InChIKeyXCZKGAZOBRSHIN-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.58
Rot. Bonds4

About 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine

2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine (PubChem CID 167692290) has the molecular formula C19H22BrN3 and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine.

Molecular Properties

Compound Name2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine
PubChem CID167692290
Molecular FormulaC19H22BrN3
Molecular Weight372.31 g/mol
Exact Mass371.10
IUPAC Name2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine
SMILESN#CCBr.N#CCCCc1ccccc1.NCc1ccccc1
InChIInChI=1S/C10H11N.C7H9N.C2H2BrN/c11-9-5-4-8-10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;3-1-2-4/h1-3,6-7H,4-5,8H2;1-5H,6,8H2;1H2
InChIKeyXCZKGAZOBRSHIN-UHFFFAOYSA-N
XLogP4.58
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(bromomethyl)phenyl]butanenitrile
CID 22616137
6-oxo-9-phenylnonanenitrile
CID 12034522
4-(3-cyanopropyl)benzonitrile
CID 83927462
phenylmethanamine
CID 19864074
ethane;phenylmethanamine;vanadium
CID 158602574
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine;titanium(2+)
CID 21287655
sodium phenylmethanamine
CID 172793696
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
carbon dioxide;phenylmethanamine
CID 123245363
dibromolead;phenylmethanamine
CID 175060358

Frequently Asked Questions

What is the IUPAC name of 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine?
The IUPAC name of 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine (CID 167692290) is 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine.
What is the SMILES notation for 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine?
The canonical SMILES for 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine is N#CCBr.N#CCCCc1ccccc1.NCc1ccccc1.
What is the InChIKey of 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine?
The InChIKey is XCZKGAZOBRSHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C7H9N.C2H2BrN/c11-9-5-4-8-10-6-2-1-3-7-10;8-6-7-4-2-1-3-5-7;3-1-2-4/h1-3,6-7H,4-5,8H2;1-5H,6,8H2;1H2.
What are the key properties of 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine?
2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine has a molecular weight of 372.31 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetonitrile;4-phenylbutanenitrile;phenylmethanamine is sourced from PubChem (CID 167692290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).