5-tert-butyl-1,4-diazepane

C9H20N2 — CID 167270425

IUPAC5-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CCNCCN1
InChIInChI=1S/C9H20N2/c1-9(2,3)8-4-5-10-6-7-11-8/h8,10-11H,4-7H2,1-3H3
InChIKeySWFFVENKBUFQQV-UHFFFAOYSA-N
MW156.27 g/mol
LogP0.98
Rot. Bonds

About 5-tert-butyl-1,4-diazepane

5-tert-butyl-1,4-diazepane (PubChem CID 167270425) has the molecular formula C9H20N2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 5-tert-butyl-1,4-diazepane.

Molecular Properties

Compound Name5-tert-butyl-1,4-diazepane
PubChem CID167270425
Molecular FormulaC9H20N2
Molecular Weight156.27 g/mol
Exact Mass156.16
IUPAC Name5-tert-butyl-1,4-diazepane
SMILESCC(C)(C)C1CCNCCN1
InChIInChI=1S/C9H20N2/c1-9(2,3)8-4-5-10-6-7-11-8/h8,10-11H,4-7H2,1-3H3
InChIKeySWFFVENKBUFQQV-UHFFFAOYSA-N
XLogP0.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-tert-butylpyrrolidine;2-methylpropane
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1,4-diazepan-5-amine
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5-methyl-1,4-diazepane;dihydrochloride
CID 75530243
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2-[2-(2-piperazin-2-ylpropan-2-yloxy)propan-2-yl]piperazine
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CID 10893941
2-[(2R)-azetidin-2-yl]propan-2-ol
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CID 129273648

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,4-diazepane?
The IUPAC name of 5-tert-butyl-1,4-diazepane (CID 167270425) is 5-tert-butyl-1,4-diazepane.
What is the SMILES notation for 5-tert-butyl-1,4-diazepane?
The canonical SMILES for 5-tert-butyl-1,4-diazepane is CC(C)(C)C1CCNCCN1.
What is the InChIKey of 5-tert-butyl-1,4-diazepane?
The InChIKey is SWFFVENKBUFQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2/c1-9(2,3)8-4-5-10-6-7-11-8/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,4-diazepane?
5-tert-butyl-1,4-diazepane has a molecular weight of 156.27 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,4-diazepane is sourced from PubChem (CID 167270425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).