3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile

C16H15BrN4 — CID 84597687

IUPAC3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H15BrN4/c17-15-6-5-13(16-14(15)4-1-9-20-16)12-21(10-2-7-18)11-3-8-19/h1,4-6,9H,2-3,10-12H2
InChIKeyDXIKCJCTBNPEQB-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.63
Rot. Bonds6

About 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile

3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile (PubChem CID 84597687) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile
PubChem CID84597687
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H15BrN4/c17-15-6-5-13(16-14(15)4-1-9-20-16)12-21(10-2-7-18)11-3-8-19/h1,4-6,9H,2-3,10-12H2
InChIKeyDXIKCJCTBNPEQB-UHFFFAOYSA-N
XLogP3.63
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile (CID 84597687) is 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)Cc1ccc(Br)c2cccnc12.
What is the InChIKey of 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is DXIKCJCTBNPEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c17-15-6-5-13(16-14(15)4-1-9-20-16)12-21(10-2-7-18)11-3-8-19/h1,4-6,9H,2-3,10-12H2.
What are the key properties of 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile?
3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 343.23 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoquinolin-8-yl)methyl-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 84597687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).