1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane

C12H22N2 — CID 131234517

IUPAC1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane
SMILESCC1CN(C/C=C/C2CC2)CCCN1
InChIInChI=1S/C12H22N2/c1-11-10-14(9-3-7-13-11)8-2-4-12-5-6-12/h2,4,11-13H,3,5-10H2,1H3/b4-2+
InChIKeyRPJSEPBTEQDBKN-DUXPYHPUSA-N
MW194.32 g/mol
LogP1.64
Rot. Bonds3

About 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane

1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane (PubChem CID 131234517) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane
PubChem CID131234517
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane
SMILESCC1CN(C/C=C/C2CC2)CCCN1
InChIInChI=1S/C12H22N2/c1-11-10-14(9-3-7-13-11)8-2-4-12-5-6-12/h2,4,11-13H,3,5-10H2,1H3/b4-2+
InChIKeyRPJSEPBTEQDBKN-DUXPYHPUSA-N
XLogP1.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane (CID 131234517) is 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane is CC1CN(C/C=C/C2CC2)CCCN1.
What is the InChIKey of 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane?
The InChIKey is RPJSEPBTEQDBKN-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H22N2/c1-11-10-14(9-3-7-13-11)8-2-4-12-5-6-12/h2,4,11-13H,3,5-10H2,1H3/b4-2+.
What are the key properties of 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane?
1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane has a molecular weight of 194.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-cyclopropylprop-2-enyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 131234517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).