5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine

C11H20N2 — CID 123363062

IUPAC5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine
SMILESCC1=CC(C(C)(C)C)=NCCN1C
InChIInChI=1S/C11H20N2/c1-9-8-10(11(2,3)4)12-6-7-13(9)5/h8H,6-7H2,1-5H3
InChIKeyYZTBKRIAYWZANL-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.32
Rot. Bonds

About 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine

5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine (PubChem CID 123363062) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine.

Molecular Properties

Compound Name5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine
PubChem CID123363062
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine
SMILESCC1=CC(C(C)(C)C)=NCCN1C
InChIInChI=1S/C11H20N2/c1-9-8-10(11(2,3)4)12-6-7-13(9)5/h8H,6-7H2,1-5H3
InChIKeyYZTBKRIAYWZANL-UHFFFAOYSA-N
XLogP2.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine?
The IUPAC name of 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine (CID 123363062) is 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine.
What is the SMILES notation for 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine?
The canonical SMILES for 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine is CC1=CC(C(C)(C)C)=NCCN1C.
What is the InChIKey of 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine?
The InChIKey is YZTBKRIAYWZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-9-8-10(11(2,3)4)12-6-7-13(9)5/h8H,6-7H2,1-5H3.
What are the key properties of 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine?
5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine has a molecular weight of 180.29 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,7-dimethyl-2,3-dihydro-1,4-diazepine is sourced from PubChem (CID 123363062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).