3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile

C18H18BrN3 — CID 166247556

IUPAC3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile
SMILESCN1CCCC(Nc2ccc(C#N)cc2Br)c2ccccc21
InChIInChI=1S/C18H18BrN3/c1-22-10-4-6-16(14-5-2-3-7-18(14)22)21-17-9-8-13(12-20)11-15(17)19/h2-3,5,7-9,11,16,21H,4,6,10H2,1H3
InChIKeyMFABUKICURSIKO-UHFFFAOYSA-N
MW356.27 g/mol
LogP4.70
Rot. Bonds2

About 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile

3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile (PubChem CID 166247556) has the molecular formula C18H18BrN3 and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile
PubChem CID166247556
Molecular FormulaC18H18BrN3
Molecular Weight356.27 g/mol
Exact Mass355.07
IUPAC Name3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile
SMILESCN1CCCC(Nc2ccc(C#N)cc2Br)c2ccccc21
InChIInChI=1S/C18H18BrN3/c1-22-10-4-6-16(14-5-2-3-7-18(14)22)21-17-9-8-13(12-20)11-15(17)19/h2-3,5,7-9,11,16,21H,4,6,10H2,1H3
InChIKeyMFABUKICURSIKO-UHFFFAOYSA-N
XLogP4.70
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile (CID 166247556) is 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile is CN1CCCC(Nc2ccc(C#N)cc2Br)c2ccccc21.
What is the InChIKey of 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile?
The InChIKey is MFABUKICURSIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3/c1-22-10-4-6-16(14-5-2-3-7-18(14)22)21-17-9-8-13(12-20)11-15(17)19/h2-3,5,7-9,11,16,21H,4,6,10H2,1H3.
What are the key properties of 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile?
3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile has a molecular weight of 356.27 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)amino]benzonitrile is sourced from PubChem (CID 166247556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).