3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium

C16H19N2+ — CID 4518244

IUPAC3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium
SMILESc1ccc(CC2CNc3ccccc3C[NH2+]2)cc1
InChIInChI=1S/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2/p+1
InChIKeyCJNOSBLATHYVBH-UHFFFAOYSA-O
MW239.34 g/mol
LogP1.79
Rot. Bonds2

About 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium

3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium (PubChem CID 4518244) has the molecular formula C16H19N2+ and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium.

Molecular Properties

Compound Name3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium
PubChem CID4518244
Molecular FormulaC16H19N2+
Molecular Weight239.34 g/mol
Exact Mass239.15
IUPAC Name3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium
SMILESc1ccc(CC2CNc3ccccc3C[NH2+]2)cc1
InChIInChI=1S/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2/p+1
InChIKeyCJNOSBLATHYVBH-UHFFFAOYSA-O
XLogP1.79
TPSA28.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium?
The IUPAC name of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium (CID 4518244) is 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium.
What is the SMILES notation for 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium?
The canonical SMILES for 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium is c1ccc(CC2CNc3ccccc3C[NH2+]2)cc1.
What is the InChIKey of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium?
The InChIKey is CJNOSBLATHYVBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2/p+1.
What are the key properties of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium?
3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium has a molecular weight of 239.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-ium is sourced from PubChem (CID 4518244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).