6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine

C13H22N2 — CID 123991348

IUPAC6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine
SMILESC/N=C(\C)C=CC=CN1CCCCCC1
InChIInChI=1S/C13H22N2/c1-13(14-2)9-5-8-12-15-10-6-3-4-7-11-15/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3/b9-5?,12-8?,14-13+
InChIKeyHSGQEBSHDVNUAZ-OPPQATRJSA-N
MW206.33 g/mol
LogP3.02
Rot. Bonds3

About 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine

6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine (PubChem CID 123991348) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine
PubChem CID123991348
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine
SMILESC/N=C(\C)C=CC=CN1CCCCCC1
InChIInChI=1S/C13H22N2/c1-13(14-2)9-5-8-12-15-10-6-3-4-7-11-15/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3/b9-5?,12-8?,14-13+
InChIKeyHSGQEBSHDVNUAZ-OPPQATRJSA-N
XLogP3.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine?
The IUPAC name of 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine (CID 123991348) is 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine.
What is the SMILES notation for 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine?
The canonical SMILES for 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine is C/N=C(\C)C=CC=CN1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine?
The InChIKey is HSGQEBSHDVNUAZ-OPPQATRJSA-N. The full InChI is InChI=1S/C13H22N2/c1-13(14-2)9-5-8-12-15-10-6-3-4-7-11-15/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3/b9-5?,12-8?,14-13+.
What are the key properties of 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine?
6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine has a molecular weight of 206.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-methylhexa-3,5-dien-2-imine is sourced from PubChem (CID 123991348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).