3-methyl-1-prop-2-enyl-1,4-diazepane

C9H18N2 — CID 64858821

IUPAC3-methyl-1-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CCCNC(C)C1
InChIInChI=1S/C9H18N2/c1-3-6-11-7-4-5-10-9(2)8-11/h3,9-10H,1,4-8H2,2H3
InChIKeyOUOANNKABGOSQF-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.86
Rot. Bonds2

About 3-methyl-1-prop-2-enyl-1,4-diazepane

3-methyl-1-prop-2-enyl-1,4-diazepane (PubChem CID 64858821) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3-methyl-1-prop-2-enyl-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-prop-2-enyl-1,4-diazepane
PubChem CID64858821
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3-methyl-1-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CCCNC(C)C1
InChIInChI=1S/C9H18N2/c1-3-6-11-7-4-5-10-9(2)8-11/h3,9-10H,1,4-8H2,2H3
InChIKeyOUOANNKABGOSQF-UHFFFAOYSA-N
XLogP0.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.86
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 3-methyl-1-prop-2-enyl-1,4-diazepane?
The IUPAC name of 3-methyl-1-prop-2-enyl-1,4-diazepane (CID 64858821) is 3-methyl-1-prop-2-enyl-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-prop-2-enyl-1,4-diazepane?
The canonical SMILES for 3-methyl-1-prop-2-enyl-1,4-diazepane is C=CCN1CCCNC(C)C1.
What is the InChIKey of 3-methyl-1-prop-2-enyl-1,4-diazepane?
The InChIKey is OUOANNKABGOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-3-6-11-7-4-5-10-9(2)8-11/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 3-methyl-1-prop-2-enyl-1,4-diazepane?
3-methyl-1-prop-2-enyl-1,4-diazepane has a molecular weight of 154.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-enyl-1,4-diazepane is sourced from PubChem (CID 64858821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).