1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H22N2 — CID 63101399

IUPAC1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc(CN2CCNCc3ccccc32)c1C
InChIInChI=1S/C18H22N2/c1-14-6-5-8-17(15(14)2)13-20-11-10-19-12-16-7-3-4-9-18(16)20/h3-9,19H,10-13H2,1-2H3
InChIKeyRRHZCWXDXCLNSQ-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.41
Rot. Bonds2

About 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63101399) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63101399
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc(CN2CCNCc3ccccc32)c1C
InChIInChI=1S/C18H22N2/c1-14-6-5-8-17(15(14)2)13-20-11-10-19-12-16-7-3-4-9-18(16)20/h3-9,19H,10-13H2,1-2H3
InChIKeyRRHZCWXDXCLNSQ-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63101399) is 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1cccc(CN2CCNCc3ccccc32)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is RRHZCWXDXCLNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-14-6-5-8-17(15(14)2)13-20-11-10-19-12-16-7-3-4-9-18(16)20/h3-9,19H,10-13H2,1-2H3.
What are the key properties of 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 266.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63101399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).