N-[(E)-4-diethylboranylbut-3-enyl]methanimine

C9H18BN — CID 163636720

IUPACN-[(E)-4-diethylboranylbut-3-enyl]methanimine
SMILESC=NCC/C=C/B(CC)CC
InChIInChI=1S/C9H18BN/c1-4-10(5-2)8-6-7-9-11-3/h6,8H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyIATHUHWISHJFER-SOFGYWHQSA-N
MW151.06 g/mol
LogP2.71
Rot. Bonds6

About N-[(E)-4-diethylboranylbut-3-enyl]methanimine

N-[(E)-4-diethylboranylbut-3-enyl]methanimine (PubChem CID 163636720) has the molecular formula C9H18BN and a molecular weight of 151.06 g/mol. Its IUPAC name is N-[(E)-4-diethylboranylbut-3-enyl]methanimine.

Molecular Properties

Compound NameN-[(E)-4-diethylboranylbut-3-enyl]methanimine
PubChem CID163636720
Molecular FormulaC9H18BN
Molecular Weight151.06 g/mol
Exact Mass151.15
IUPAC NameN-[(E)-4-diethylboranylbut-3-enyl]methanimine
SMILESC=NCC/C=C/B(CC)CC
InChIInChI=1S/C9H18BN/c1-4-10(5-2)8-6-7-9-11-3/h6,8H,3-5,7,9H2,1-2H3/b8-6+
InChIKeyIATHUHWISHJFER-SOFGYWHQSA-N
XLogP2.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.06
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-4-diethylboranylbut-3-enyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-diethylboranylbut-3-enyl]methanimine?
The IUPAC name of N-[(E)-4-diethylboranylbut-3-enyl]methanimine (CID 163636720) is N-[(E)-4-diethylboranylbut-3-enyl]methanimine.
What is the SMILES notation for N-[(E)-4-diethylboranylbut-3-enyl]methanimine?
The canonical SMILES for N-[(E)-4-diethylboranylbut-3-enyl]methanimine is C=NCC/C=C/B(CC)CC.
What is the InChIKey of N-[(E)-4-diethylboranylbut-3-enyl]methanimine?
The InChIKey is IATHUHWISHJFER-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H18BN/c1-4-10(5-2)8-6-7-9-11-3/h6,8H,3-5,7,9H2,1-2H3/b8-6+.
What are the key properties of N-[(E)-4-diethylboranylbut-3-enyl]methanimine?
N-[(E)-4-diethylboranylbut-3-enyl]methanimine has a molecular weight of 151.06 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-diethylboranylbut-3-enyl]methanimine is sourced from PubChem (CID 163636720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).