2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

C12H18N2 — CID 84618965

IUPAC2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1cccc2c1N(C)CCC(C)N2
InChIInChI=1S/C12H18N2/c1-9-5-4-6-11-12(9)14(3)8-7-10(2)13-11/h4-6,10,13H,7-8H2,1-3H3
InChIKeyCRKRUPGWOVSMFT-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.64
Rot. Bonds

About 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 84618965) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID84618965
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCc1cccc2c1N(C)CCC(C)N2
InChIInChI=1S/C12H18N2/c1-9-5-4-6-11-12(9)14(3)8-7-10(2)13-11/h4-6,10,13H,7-8H2,1-3H3
InChIKeyCRKRUPGWOVSMFT-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 84618965) is 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is Cc1cccc2c1N(C)CCC(C)N2.
What is the InChIKey of 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is CRKRUPGWOVSMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-9-5-4-6-11-12(9)14(3)8-7-10(2)13-11/h4-6,10,13H,7-8H2,1-3H3.
What are the key properties of 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 190.29 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 84618965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).