1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane

C15H30N2O — CID 114469708

IUPAC1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESC=C(C)COCCN1CCCNC(CC(C)C)C1
InChIInChI=1S/C15H30N2O/c1-13(2)10-15-11-17(7-5-6-16-15)8-9-18-12-14(3)4/h13,15-16H,3,5-12H2,1-2,4H3
InChIKeyFOKISJNYNRBYRT-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.29
Rot. Bonds7

About 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane

1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 114469708) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID114469708
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESC=C(C)COCCN1CCCNC(CC(C)C)C1
InChIInChI=1S/C15H30N2O/c1-13(2)10-15-11-17(7-5-6-16-15)8-9-18-12-14(3)4/h13,15-16H,3,5-12H2,1-2,4H3
InChIKeyFOKISJNYNRBYRT-UHFFFAOYSA-N
XLogP2.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane (CID 114469708) is 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane is C=C(C)COCCN1CCCNC(CC(C)C)C1.
What is the InChIKey of 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is FOKISJNYNRBYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-13(2)10-15-11-17(7-5-6-16-15)8-9-18-12-14(3)4/h13,15-16H,3,5-12H2,1-2,4H3.
What are the key properties of 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 254.42 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 114469708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).