1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane

C13H28N2O — CID 65053715

IUPAC1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane
SMILESCOCC(C(C)C)N1CCCNC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-11(2)12(9-16-5)15-8-6-7-14-13(3,4)10-15/h11-12,14H,6-10H2,1-5H3
InChIKeyZPGNYKXPSCLMRO-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds4

About 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane

1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane (PubChem CID 65053715) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane
PubChem CID65053715
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane
SMILESCOCC(C(C)C)N1CCCNC(C)(C)C1
InChIInChI=1S/C13H28N2O/c1-11(2)12(9-16-5)15-8-6-7-14-13(3,4)10-15/h11-12,14H,6-10H2,1-5H3
InChIKeyZPGNYKXPSCLMRO-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane (CID 65053715) is 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane is COCC(C(C)C)N1CCCNC(C)(C)C1.
What is the InChIKey of 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane?
The InChIKey is ZPGNYKXPSCLMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)12(9-16-5)15-8-6-7-14-13(3,4)10-15/h11-12,14H,6-10H2,1-5H3.
What are the key properties of 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane?
1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-3-methylbutan-2-yl)-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 65053715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).