N-butyl-1-phenylethanimine

C12H17N — CID 11041237

IUPACN-butyl-1-phenylethanimine
SMILESCCCC/N=C(\C)c1ccccc1
InChIInChI=1S/C12H17N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3/b13-11+
InChIKeyIBZXCHMWVMJGLP-ACCUITESSA-N
MW175.28 g/mol
LogP3.30
Rot. Bonds4

About N-butyl-1-phenylethanimine

N-butyl-1-phenylethanimine (PubChem CID 11041237) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is N-butyl-1-phenylethanimine.

Molecular Properties

Compound NameN-butyl-1-phenylethanimine
PubChem CID11041237
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC NameN-butyl-1-phenylethanimine
SMILESCCCC/N=C(\C)c1ccccc1
InChIInChI=1S/C12H17N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3/b13-11+
InChIKeyIBZXCHMWVMJGLP-ACCUITESSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-phenylethanimine?
The IUPAC name of N-butyl-1-phenylethanimine (CID 11041237) is N-butyl-1-phenylethanimine.
What is the SMILES notation for N-butyl-1-phenylethanimine?
The canonical SMILES for N-butyl-1-phenylethanimine is CCCC/N=C(\C)c1ccccc1.
What is the InChIKey of N-butyl-1-phenylethanimine?
The InChIKey is IBZXCHMWVMJGLP-ACCUITESSA-N. The full InChI is InChI=1S/C12H17N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3/b13-11+.
What are the key properties of N-butyl-1-phenylethanimine?
N-butyl-1-phenylethanimine has a molecular weight of 175.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-phenylethanimine is sourced from PubChem (CID 11041237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).