1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane

C13H28N2 — CID 64871072

IUPAC1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
SMILESCC(C)(C)CCN1CCCNC(C)(C)C1
InChIInChI=1S/C13H28N2/c1-12(2,3)7-10-15-9-6-8-14-13(4,5)11-15/h14H,6-11H2,1-5H3
InChIKeySVJKPOQCRAYBGA-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.50
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane

1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane (PubChem CID 64871072) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
PubChem CID64871072
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
SMILESCC(C)(C)CCN1CCCNC(C)(C)C1
InChIInChI=1S/C13H28N2/c1-12(2,3)7-10-15-9-6-8-14-13(4,5)11-15/h14H,6-11H2,1-5H3
InChIKeySVJKPOQCRAYBGA-UHFFFAOYSA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane (CID 64871072) is 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane is CC(C)(C)CCN1CCCNC(C)(C)C1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane?
The InChIKey is SVJKPOQCRAYBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-12(2,3)7-10-15-9-6-8-14-13(4,5)11-15/h14H,6-11H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane?
1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64871072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).