4-tert-butyl-1-methyl-5H-2,3-benzodiazepine

C14H18N2 — CID 11390257

IUPAC4-tert-butyl-1-methyl-5H-2,3-benzodiazepine
SMILESCC1=NN=C(C(C)(C)C)Cc2ccccc21
InChIInChI=1S/C14H18N2/c1-10-12-8-6-5-7-11(12)9-13(16-15-10)14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyQTSIKECQKYODHV-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.45
Rot. Bonds

About 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine

4-tert-butyl-1-methyl-5H-2,3-benzodiazepine (PubChem CID 11390257) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-5H-2,3-benzodiazepine
PubChem CID11390257
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name4-tert-butyl-1-methyl-5H-2,3-benzodiazepine
SMILESCC1=NN=C(C(C)(C)C)Cc2ccccc21
InChIInChI=1S/C14H18N2/c1-10-12-8-6-5-7-11(12)9-13(16-15-10)14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyQTSIKECQKYODHV-UHFFFAOYSA-N
XLogP3.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine?
The IUPAC name of 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine (CID 11390257) is 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine.
What is the SMILES notation for 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine?
The canonical SMILES for 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine is CC1=NN=C(C(C)(C)C)Cc2ccccc21.
What is the InChIKey of 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine?
The InChIKey is QTSIKECQKYODHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-10-12-8-6-5-7-11(12)9-13(16-15-10)14(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine?
4-tert-butyl-1-methyl-5H-2,3-benzodiazepine has a molecular weight of 214.31 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-5H-2,3-benzodiazepine is sourced from PubChem (CID 11390257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).