N-benzylbutan-1-imine oxide

C11H15NO — CID 134879375

IUPACN-benzylbutan-1-imine oxide
SMILESCCC/C=[N+](/[O-])Cc1ccccc1
InChIInChI=1S/C11H15NO/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-9H,2-3,10H2,1H3/b12-9+
InChIKeyRNLZGTIIHIKFGT-FMIVXFBMSA-N
MW177.25 g/mol
LogP2.57
Rot. Bonds4

About N-benzylbutan-1-imine oxide

N-benzylbutan-1-imine oxide (PubChem CID 134879375) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is N-benzylbutan-1-imine oxide.

Molecular Properties

Compound NameN-benzylbutan-1-imine oxide
PubChem CID134879375
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC NameN-benzylbutan-1-imine oxide
SMILESCCC/C=[N+](/[O-])Cc1ccccc1
InChIInChI=1S/C11H15NO/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-9H,2-3,10H2,1H3/b12-9+
InChIKeyRNLZGTIIHIKFGT-FMIVXFBMSA-N
XLogP2.57
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzylbutan-1-imine oxide?
The IUPAC name of N-benzylbutan-1-imine oxide (CID 134879375) is N-benzylbutan-1-imine oxide.
What is the SMILES notation for N-benzylbutan-1-imine oxide?
The canonical SMILES for N-benzylbutan-1-imine oxide is CCC/C=[N+](/[O-])Cc1ccccc1.
What is the InChIKey of N-benzylbutan-1-imine oxide?
The InChIKey is RNLZGTIIHIKFGT-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-9H,2-3,10H2,1H3/b12-9+.
What are the key properties of N-benzylbutan-1-imine oxide?
N-benzylbutan-1-imine oxide has a molecular weight of 177.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylbutan-1-imine oxide is sourced from PubChem (CID 134879375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).