2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine

C11H18N2 — CID 171488513

IUPAC2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine
SMILESCC1=CN=C(C(C)C)C(C)(C)C=N1
InChIInChI=1S/C11H18N2/c1-8(2)10-11(4,5)7-13-9(3)6-12-10/h6-8H,1-5H3
InChIKeyISHNKDCWNRHTGE-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.06
Rot. Bonds1

About 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine

2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine (PubChem CID 171488513) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine.

Molecular Properties

Compound Name2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine
PubChem CID171488513
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine
SMILESCC1=CN=C(C(C)C)C(C)(C)C=N1
InChIInChI=1S/C11H18N2/c1-8(2)10-11(4,5)7-13-9(3)6-12-10/h6-8H,1-5H3
InChIKeyISHNKDCWNRHTGE-UHFFFAOYSA-N
XLogP3.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Tert-butyl-2,6-dimethyl-1,4-diazepine
CID 90709132
2,6-Dimethyl-6-propan-2-yl-1,4-diazepine
CID 91208482
4,4-dimethyl-1-N-[(Z)-prop-1-enyl]pentane-1,2-diimine
CID 118516099
1-N,3,3-trimethyl-2-N-(3-methylbut-1-en-2-yl)butane-1,2-diimine
CID 139359806
N-[(Z)-4,4-dimethyl-2-(methylideneamino)pent-1-enyl]-4,4-dimethylpentan-2-imine
CID 139483770
3,3-dimethyl-N-[(Z)-2-(methylideneamino)prop-1-enyl]butan-2-imine
CID 139505926
2-Tert-butyl-6,6,7-trimethyl-1,4-diazepine
CID 142619246
5-ethyl-2,6-dimethyl-6H-1,4-diazepine
CID 166484129
1-N,3,3-trimethyl-2-N-prop-1-en-2-ylbutane-1,2-diimine
CID 167201821
1-N,3-dimethyl-2-N-prop-1-en-2-ylbutane-1,2-diimine
CID 167202036
2,7-Diethyl-6,6-dimethyl-1,4-diazepine
CID 169251712
1-N,3-dimethyl-2-N-prop-1-en-2-ylbutane-1,2-diimine;ethane
CID 171558714

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine?
The IUPAC name of 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine (CID 171488513) is 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine.
What is the SMILES notation for 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine?
The canonical SMILES for 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine is CC1=CN=C(C(C)C)C(C)(C)C=N1.
What is the InChIKey of 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine?
The InChIKey is ISHNKDCWNRHTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-8(2)10-11(4,5)7-13-9(3)6-12-10/h6-8H,1-5H3.
What are the key properties of 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine?
2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine has a molecular weight of 178.28 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-5-propan-2-yl-1,4-diazepine is sourced from PubChem (CID 171488513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).