3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride

C16H19ClN2 — CID 6602883

IUPAC3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride
SMILESCl.c1ccc(CC2CNc3ccccc3CN2)cc1
InChIInChI=1S/C16H18N2.ClH/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;1H
InChIKeySKVIHOGYJIXCSQ-UHFFFAOYSA-N
MW274.80 g/mol
LogP3.23
Rot. Bonds2

About 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride

3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride (PubChem CID 6602883) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride
PubChem CID6602883
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride
SMILESCl.c1ccc(CC2CNc3ccccc3CN2)cc1
InChIInChI=1S/C16H18N2.ClH/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;1H
InChIKeySKVIHOGYJIXCSQ-UHFFFAOYSA-N
XLogP3.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride (CID 6602883) is 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride is Cl.c1ccc(CC2CNc3ccccc3CN2)cc1.
What is the InChIKey of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride?
The InChIKey is SKVIHOGYJIXCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2.ClH/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;1H.
What are the key properties of 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride?
3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride has a molecular weight of 274.80 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 6602883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).