3-methyl-N-phenylbutan-1-imine

C11H15N — CID 14418149

IUPAC3-methyl-N-phenylbutan-1-imine
SMILESCC(C)C/C=N/c1ccccc1
InChIInChI=1S/C11H15N/c1-10(2)8-9-12-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b12-9+
InChIKeyQYFXMQLSUHARHL-FMIVXFBMSA-N
MW161.25 g/mol
LogP3.43
Rot. Bonds3

About 3-methyl-N-phenylbutan-1-imine

3-methyl-N-phenylbutan-1-imine (PubChem CID 14418149) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-methyl-N-phenylbutan-1-imine.

Molecular Properties

Compound Name3-methyl-N-phenylbutan-1-imine
PubChem CID14418149
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3-methyl-N-phenylbutan-1-imine
SMILESCC(C)C/C=N/c1ccccc1
InChIInChI=1S/C11H15N/c1-10(2)8-9-12-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b12-9+
InChIKeyQYFXMQLSUHARHL-FMIVXFBMSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methyl-N-phenylbutan-1-imine?
The IUPAC name of 3-methyl-N-phenylbutan-1-imine (CID 14418149) is 3-methyl-N-phenylbutan-1-imine.
What is the SMILES notation for 3-methyl-N-phenylbutan-1-imine?
The canonical SMILES for 3-methyl-N-phenylbutan-1-imine is CC(C)C/C=N/c1ccccc1.
What is the InChIKey of 3-methyl-N-phenylbutan-1-imine?
The InChIKey is QYFXMQLSUHARHL-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H15N/c1-10(2)8-9-12-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b12-9+.
What are the key properties of 3-methyl-N-phenylbutan-1-imine?
3-methyl-N-phenylbutan-1-imine has a molecular weight of 161.25 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenylbutan-1-imine is sourced from PubChem (CID 14418149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).