2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile

C18H19N3 — CID 107803389

IUPAC2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile
SMILESCc1cccc(NC2CCNCc3ccccc32)c1C#N
InChIInChI=1S/C18H19N3/c1-13-5-4-8-17(16(13)11-19)21-18-9-10-20-12-14-6-2-3-7-15(14)18/h2-8,18,20-21H,9-10,12H2,1H3
InChIKeyFCTBRGMXKBTRTD-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.51
Rot. Bonds2

About 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile

2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile (PubChem CID 107803389) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile
PubChem CID107803389
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile
SMILESCc1cccc(NC2CCNCc3ccccc32)c1C#N
InChIInChI=1S/C18H19N3/c1-13-5-4-8-17(16(13)11-19)21-18-9-10-20-12-14-6-2-3-7-15(14)18/h2-8,18,20-21H,9-10,12H2,1H3
InChIKeyFCTBRGMXKBTRTD-UHFFFAOYSA-N
XLogP3.51
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile?
The IUPAC name of 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile (CID 107803389) is 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile.
What is the SMILES notation for 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile?
The canonical SMILES for 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile is Cc1cccc(NC2CCNCc3ccccc32)c1C#N.
What is the InChIKey of 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile?
The InChIKey is FCTBRGMXKBTRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-13-5-4-8-17(16(13)11-19)21-18-9-10-20-12-14-6-2-3-7-15(14)18/h2-8,18,20-21H,9-10,12H2,1H3.
What are the key properties of 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile?
2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)benzonitrile is sourced from PubChem (CID 107803389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).