5,6-ditert-butyl-1-propyl-1,4-diazepane

C16H34N2 — CID 59036736

IUPAC5,6-ditert-butyl-1-propyl-1,4-diazepane
SMILESCCCN1CCNC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C16H34N2/c1-8-10-18-11-9-17-14(16(5,6)7)13(12-18)15(2,3)4/h13-14,17H,8-12H2,1-7H3
InChIKeyATXOYXNCINXXMR-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.38
Rot. Bonds2

About 5,6-ditert-butyl-1-propyl-1,4-diazepane

5,6-ditert-butyl-1-propyl-1,4-diazepane (PubChem CID 59036736) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-1,4-diazepane.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-1,4-diazepane
PubChem CID59036736
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name5,6-ditert-butyl-1-propyl-1,4-diazepane
SMILESCCCN1CCNC(C(C)(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C16H34N2/c1-8-10-18-11-9-17-14(16(5,6)7)13(12-18)15(2,3)4/h13-14,17H,8-12H2,1-7H3
InChIKeyATXOYXNCINXXMR-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,6-ditert-butyl-1-propyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-propyl-1,4-diazepane?
The IUPAC name of 5,6-ditert-butyl-1-propyl-1,4-diazepane (CID 59036736) is 5,6-ditert-butyl-1-propyl-1,4-diazepane.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-1,4-diazepane?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-1,4-diazepane is CCCN1CCNC(C(C)(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-1,4-diazepane?
The InChIKey is ATXOYXNCINXXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-8-10-18-11-9-17-14(16(5,6)7)13(12-18)15(2,3)4/h13-14,17H,8-12H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propyl-1,4-diazepane?
5,6-ditert-butyl-1-propyl-1,4-diazepane has a molecular weight of 254.46 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-propyl-1,4-diazepane is sourced from PubChem (CID 59036736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).