1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine

C9H17N3 — CID 118489772

IUPAC1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine
SMILESC/C=C/N=C/N1CCCNCC1
InChIInChI=1S/C9H17N3/c1-2-4-11-9-12-7-3-5-10-6-8-12/h2,4,9-10H,3,5-8H2,1H3/b4-2+,11-9+
InChIKeyJWRIMFXAJBTGDD-BTMDLCCWSA-N
MW167.26 g/mol
LogP0.84
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine

1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine (PubChem CID 118489772) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine
PubChem CID118489772
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine
SMILESC/C=C/N=C/N1CCCNCC1
InChIInChI=1S/C9H17N3/c1-2-4-11-9-12-7-3-5-10-6-8-12/h2,4,9-10H,3,5-8H2,1H3/b4-2+,11-9+
InChIKeyJWRIMFXAJBTGDD-BTMDLCCWSA-N
XLogP0.84
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine?
The IUPAC name of 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine (CID 118489772) is 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine is C/C=C/N=C/N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine?
The InChIKey is JWRIMFXAJBTGDD-BTMDLCCWSA-N. The full InChI is InChI=1S/C9H17N3/c1-2-4-11-9-12-7-3-5-10-6-8-12/h2,4,9-10H,3,5-8H2,1H3/b4-2+,11-9+.
What are the key properties of 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine?
1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine has a molecular weight of 167.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-N-[(E)-prop-1-enyl]methanimine is sourced from PubChem (CID 118489772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).