N-benzyl-5-hydroxypentan-1-imine oxide

C12H17NO2 — CID 177418537

IUPACN-benzyl-5-hydroxypentan-1-imine oxide
SMILES[O-]/[N+](=C\CCCCO)Cc1ccccc1
InChIInChI=1S/C12H17NO2/c14-10-6-2-5-9-13(15)11-12-7-3-1-4-8-12/h1,3-4,7-9,14H,2,5-6,10-11H2/b13-9-
InChIKeyXEQJEHNZHUFEPT-LCYFTJDESA-N
MW207.27 g/mol
LogP1.93
Rot. Bonds6

About N-benzyl-5-hydroxypentan-1-imine oxide

N-benzyl-5-hydroxypentan-1-imine oxide (PubChem CID 177418537) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-benzyl-5-hydroxypentan-1-imine oxide.

Molecular Properties

Compound NameN-benzyl-5-hydroxypentan-1-imine oxide
PubChem CID177418537
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-benzyl-5-hydroxypentan-1-imine oxide
SMILES[O-]/[N+](=C\CCCCO)Cc1ccccc1
InChIInChI=1S/C12H17NO2/c14-10-6-2-5-9-13(15)11-12-7-3-1-4-8-12/h1,3-4,7-9,14H,2,5-6,10-11H2/b13-9-
InChIKeyXEQJEHNZHUFEPT-LCYFTJDESA-N
XLogP1.93
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium-2-ol
CID 71719993
N-benzylpropan-1-imine oxide
CID 11126595
(Z)-N-benzylhept-4-en-1-imine oxide
CID 170783256
N-benzyl-2-(3,7-dimethyloct-6-enoxy)ethanimine oxide
CID 170783313
N-benzyl-3-methylbutan-1-imine oxide
CID 10241645
N-benzyl-1-(oxolan-2-yl)methanimine oxide
CID 10398033
N-benzylbutan-1-imine oxide
CID 11819582
(2R)-2-(butylideneamino)-2-phenylethanol
CID 12170642
N-benzylheptan-1-imine oxide
CID 13594283
5-Benzyliminopentan-1-ol
CID 130129561
(2S,3S)-1-benzyliminoheptadecane-2,3-diol
CID 134845816
N-benzylbutan-1-imine oxide
CID 134879375

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-hydroxypentan-1-imine oxide?
The IUPAC name of N-benzyl-5-hydroxypentan-1-imine oxide (CID 177418537) is N-benzyl-5-hydroxypentan-1-imine oxide.
What is the SMILES notation for N-benzyl-5-hydroxypentan-1-imine oxide?
The canonical SMILES for N-benzyl-5-hydroxypentan-1-imine oxide is [O-]/[N+](=C\CCCCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-5-hydroxypentan-1-imine oxide?
The InChIKey is XEQJEHNZHUFEPT-LCYFTJDESA-N. The full InChI is InChI=1S/C12H17NO2/c14-10-6-2-5-9-13(15)11-12-7-3-1-4-8-12/h1,3-4,7-9,14H,2,5-6,10-11H2/b13-9-.
What are the key properties of N-benzyl-5-hydroxypentan-1-imine oxide?
N-benzyl-5-hydroxypentan-1-imine oxide has a molecular weight of 207.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-hydroxypentan-1-imine oxide is sourced from PubChem (CID 177418537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).