5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene

C20H25N3O2 — CID 142979780

IUPAC5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene
SMILESCOc1cc2c(c(C#N)c1OC)CCNCC2N.Cc1ccccc1
InChIInChI=1S/C13H17N3O2.C7H8/c1-17-12-5-9-8(3-4-16-7-11(9)15)10(6-14)13(12)18-2;1-7-5-3-2-4-6-7/h5,11,16H,3-4,7,15H2,1-2H3;2-6H,1H3
InChIKeyCYNCZGWJSCTREJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.72
Rot. Bonds2

About 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene

5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene (PubChem CID 142979780) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene.

Molecular Properties

Compound Name5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene
PubChem CID142979780
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene
SMILESCOc1cc2c(c(C#N)c1OC)CCNCC2N.Cc1ccccc1
InChIInChI=1S/C13H17N3O2.C7H8/c1-17-12-5-9-8(3-4-16-7-11(9)15)10(6-14)13(12)18-2;1-7-5-3-2-4-6-7/h5,11,16H,3-4,7,15H2,1-2H3;2-6H,1H3
InChIKeyCYNCZGWJSCTREJ-UHFFFAOYSA-N
XLogP2.72
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene?
The IUPAC name of 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene (CID 142979780) is 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene.
What is the SMILES notation for 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene?
The canonical SMILES for 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene is COc1cc2c(c(C#N)c1OC)CCNCC2N.Cc1ccccc1.
What is the InChIKey of 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene?
The InChIKey is CYNCZGWJSCTREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.C7H8/c1-17-12-5-9-8(3-4-16-7-11(9)15)10(6-14)13(12)18-2;1-7-5-3-2-4-6-7/h5,11,16H,3-4,7,15H2,1-2H3;2-6H,1H3.
What are the key properties of 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene?
5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene has a molecular weight of 339.44 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile;toluene is sourced from PubChem (CID 142979780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).