N-benzyl-3-methylbutan-1-imine oxide

C12H17NO — CID 10241645

IUPACN-benzyl-3-methylbutan-1-imine oxide
SMILESCC(C)C/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C12H17NO/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3/b13-9-
InChIKeyZWTXJNHNOFDUSX-LCYFTJDESA-N
MW191.27 g/mol
LogP2.81
Rot. Bonds4

About N-benzyl-3-methylbutan-1-imine oxide

N-benzyl-3-methylbutan-1-imine oxide (PubChem CID 10241645) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N-benzyl-3-methylbutan-1-imine oxide.

Molecular Properties

Compound NameN-benzyl-3-methylbutan-1-imine oxide
PubChem CID10241645
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN-benzyl-3-methylbutan-1-imine oxide
SMILESCC(C)C/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C12H17NO/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3/b13-9-
InChIKeyZWTXJNHNOFDUSX-LCYFTJDESA-N
XLogP2.81
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.81
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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Related Compounds

N-methyl-alpha-phenylnitrone
CID 819870
(2E)-N'-benzyl-2-hydroxyimino-N,N-dimethylethanimidamide;hydrochloride
CID 136152731
(Z)-benzyl(oxido)(phenylmethylidene)azanium
CID 5368368
Benzeneethanamine, N-(3-methylbutylidene)-
CID 535665
(E)-N-isopentyl-1-phenylmethanimine
CID 15061859
Hexylamine, N-benzylidene-
CID 525556
1-Pentanamine, N-(phenylmethylene)-
CID 525559
1-phenyl-N-(1-phenylethyl)methanimine oxide
CID 5466983
N-benzyl-1-(3-fluorophenyl)methanimine oxide
CID 177656748
(E)-N-(2-methylbutyl)-1-phenylmethanimine
CID 146684646
N-benzylethanimine
CID 296647
1-Butanamine, 3-methyl-N-(2-phenylethylidene)-
CID 576349

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methylbutan-1-imine oxide?
The IUPAC name of N-benzyl-3-methylbutan-1-imine oxide (CID 10241645) is N-benzyl-3-methylbutan-1-imine oxide.
What is the SMILES notation for N-benzyl-3-methylbutan-1-imine oxide?
The canonical SMILES for N-benzyl-3-methylbutan-1-imine oxide is CC(C)C/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-3-methylbutan-1-imine oxide?
The InChIKey is ZWTXJNHNOFDUSX-LCYFTJDESA-N. The full InChI is InChI=1S/C12H17NO/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3/b13-9-.
What are the key properties of N-benzyl-3-methylbutan-1-imine oxide?
N-benzyl-3-methylbutan-1-imine oxide has a molecular weight of 191.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methylbutan-1-imine oxide is sourced from PubChem (CID 10241645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).