1-tert-butyl-1,4-diazepane

C9H20N2 — CID 23592887

IUPAC1-tert-butyl-1,4-diazepane
SMILESCC(C)(C)N1CCCNCC1
InChIInChI=1S/C9H20N2/c1-9(2,3)11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3
InChIKeyNFTNAOZWHAOMPK-UHFFFAOYSA-N
MW156.27 g/mol
LogP1.08
Rot. Bonds

About 1-tert-butyl-1,4-diazepane

1-tert-butyl-1,4-diazepane (PubChem CID 23592887) has the molecular formula C9H20N2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 1-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-1,4-diazepane
PubChem CID23592887
Molecular FormulaC9H20N2
Molecular Weight156.27 g/mol
Exact Mass156.16
IUPAC Name1-tert-butyl-1,4-diazepane
SMILESCC(C)(C)N1CCCNCC1
InChIInChI=1S/C9H20N2/c1-9(2,3)11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3
InChIKeyNFTNAOZWHAOMPK-UHFFFAOYSA-N
XLogP1.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,4-diazepane?
The IUPAC name of 1-tert-butyl-1,4-diazepane (CID 23592887) is 1-tert-butyl-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-1,4-diazepane is CC(C)(C)N1CCCNCC1.
What is the InChIKey of 1-tert-butyl-1,4-diazepane?
The InChIKey is NFTNAOZWHAOMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2/c1-9(2,3)11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-1,4-diazepane?
1-tert-butyl-1,4-diazepane has a molecular weight of 156.27 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,4-diazepane is sourced from PubChem (CID 23592887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).