(E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine

C20H34BN — CID 13129831

IUPAC(E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine
SMILESCC(C)CC/C(=N\B(CC(C)C)CC(C)C)c1ccccc1
InChIInChI=1S/C20H34BN/c1-16(2)12-13-20(19-10-8-7-9-11-19)22-21(14-17(3)4)15-18(5)6/h7-11,16-18H,12-15H2,1-6H3/b22-20+
InChIKeyIYAGLQIQGUGAAN-LSDHQDQOSA-N
MW299.31 g/mol
LogP6.22
Rot. Bonds9

About (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine

(E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine (PubChem CID 13129831) has the molecular formula C20H34BN and a molecular weight of 299.31 g/mol. Its IUPAC name is (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine.

Molecular Properties

Compound Name(E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine
PubChem CID13129831
Molecular FormulaC20H34BN
Molecular Weight299.31 g/mol
Exact Mass299.28
IUPAC Name(E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine
SMILESCC(C)CC/C(=N\B(CC(C)C)CC(C)C)c1ccccc1
InChIInChI=1S/C20H34BN/c1-16(2)12-13-20(19-10-8-7-9-11-19)22-21(14-17(3)4)15-18(5)6/h7-11,16-18H,12-15H2,1-6H3/b22-20+
InChIKeyIYAGLQIQGUGAAN-LSDHQDQOSA-N
XLogP6.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.31
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine?
The IUPAC name of (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine (CID 13129831) is (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine.
What is the SMILES notation for (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine?
The canonical SMILES for (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine is CC(C)CC/C(=N\B(CC(C)C)CC(C)C)c1ccccc1.
What is the InChIKey of (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine?
The InChIKey is IYAGLQIQGUGAAN-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H34BN/c1-16(2)12-13-20(19-10-8-7-9-11-19)22-21(14-17(3)4)15-18(5)6/h7-11,16-18H,12-15H2,1-6H3/b22-20+.
What are the key properties of (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine?
(E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine has a molecular weight of 299.31 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[bis(2-methylpropyl)boranyl]-4-methyl-1-phenylpentan-1-imine is sourced from PubChem (CID 13129831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).