5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane

C17H36N2 — CID 59036725

IUPAC5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1
InChIInChI=1S/C17H36N2/c1-9-10-19-12-15(17(5,6)7)14(16(2,3)4)11-18(8)13-19/h14-15H,9-13H2,1-8H3
InChIKeyCZSAEFTWNXRLNX-UHFFFAOYSA-N
MW268.49 g/mol
LogP3.93
Rot. Bonds2

About 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane

5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane (PubChem CID 59036725) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane
PubChem CID59036725
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1
InChIInChI=1S/C17H36N2/c1-9-10-19-12-15(17(5,6)7)14(16(2,3)4)11-18(8)13-19/h14-15H,9-13H2,1-8H3
InChIKeyCZSAEFTWNXRLNX-UHFFFAOYSA-N
XLogP3.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
The IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane (CID 59036725) is 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane is CCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
The InChIKey is CZSAEFTWNXRLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-9-10-19-12-15(17(5,6)7)14(16(2,3)4)11-18(8)13-19/h14-15H,9-13H2,1-8H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane?
5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane has a molecular weight of 268.49 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepane is sourced from PubChem (CID 59036725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).