2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride

C11H17ClN2O2 — CID 18526934

IUPAC2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride
SMILESCC1=Nc2ccccc2N=C(C)C1.Cl.O.O
InChIInChI=1S/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-6H,7H2,1-2H3;1H;2*1H2
InChIKeyYNZCLCYJIJPOJZ-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.05
Rot. Bonds

About 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride

2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride (PubChem CID 18526934) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride.

Molecular Properties

Compound Name2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride
PubChem CID18526934
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride
SMILESCC1=Nc2ccccc2N=C(C)C1.Cl.O.O
InChIInChI=1S/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-6H,7H2,1-2H3;1H;2*1H2
InChIKeyYNZCLCYJIJPOJZ-UHFFFAOYSA-N
XLogP2.05
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Dimethyl-3H-1,5-benzodiazepine
CID 287892
2,4-dimethyl-3-nitroso-1H-1,5-benzodiazepine
CID 603637
(2E)-N-Phenyloctan-2-imine
CID 12678979
3,3'-(o-Phenylenedinitrilo)di-2-butanone dioxime
CID 135580646
2,3-Dimethyl-1,4-diphenyl-1,4-diazabuta-1,3-dien
CID 221034
Benzenamine, N-(1-methylethylidene)-
CID 11083930
Cambridge id 5217741
CID 2834449
3H-1,5-benzodiazepine
CID 5075141
N-phenylhexan-3-imine
CID 11217542
N-phenylbutan-2-imine
CID 12282314
N-phenylpentan-3-imine
CID 12282315
2-(Cyclohexylideneamino)aniline
CID 15399274

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride?
The IUPAC name of 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride (CID 18526934) is 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride.
What is the SMILES notation for 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride?
The canonical SMILES for 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride is CC1=Nc2ccccc2N=C(C)C1.Cl.O.O.
What is the InChIKey of 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride?
The InChIKey is YNZCLCYJIJPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-6H,7H2,1-2H3;1H;2*1H2.
What are the key properties of 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride?
2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3H-1,5-benzodiazepine;dihydrate;hydrochloride is sourced from PubChem (CID 18526934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).