(E)-N-(azepan-1-yl)-4-phenylbutan-2-imine

C16H24N2 — CID 15442581

IUPAC(E)-N-(azepan-1-yl)-4-phenylbutan-2-imine
SMILESC/C(CCc1ccccc1)=N\N1CCCCCC1
InChIInChI=1S/C16H24N2/c1-15(11-12-16-9-5-4-6-10-16)17-18-13-7-2-3-8-14-18/h4-6,9-10H,2-3,7-8,11-14H2,1H3/b17-15+
InChIKeyAQERHLVSWLGXLO-BMRADRMJSA-N
MW244.38 g/mol
LogP3.87
Rot. Bonds4

About (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine

(E)-N-(azepan-1-yl)-4-phenylbutan-2-imine (PubChem CID 15442581) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine.

Molecular Properties

Compound Name(E)-N-(azepan-1-yl)-4-phenylbutan-2-imine
PubChem CID15442581
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(E)-N-(azepan-1-yl)-4-phenylbutan-2-imine
SMILESC/C(CCc1ccccc1)=N\N1CCCCCC1
InChIInChI=1S/C16H24N2/c1-15(11-12-16-9-5-4-6-10-16)17-18-13-7-2-3-8-14-18/h4-6,9-10H,2-3,7-8,11-14H2,1H3/b17-15+
InChIKeyAQERHLVSWLGXLO-BMRADRMJSA-N
XLogP3.87
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine?
The IUPAC name of (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine (CID 15442581) is (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine.
What is the SMILES notation for (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine?
The canonical SMILES for (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine is C/C(CCc1ccccc1)=N\N1CCCCCC1.
What is the InChIKey of (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine?
The InChIKey is AQERHLVSWLGXLO-BMRADRMJSA-N. The full InChI is InChI=1S/C16H24N2/c1-15(11-12-16-9-5-4-6-10-16)17-18-13-7-2-3-8-14-18/h4-6,9-10H,2-3,7-8,11-14H2,1H3/b17-15+.
What are the key properties of (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine?
(E)-N-(azepan-1-yl)-4-phenylbutan-2-imine has a molecular weight of 244.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(azepan-1-yl)-4-phenylbutan-2-imine is sourced from PubChem (CID 15442581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).