(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide

C15H21NO2 — CID 11064738

IUPAC(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide
SMILESC[C@@H](O)/C=C/CCC/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-14(17)9-5-2-3-8-12-16(18)13-15-10-6-4-7-11-15/h4-7,9-12,14,17H,2-3,8,13H2,1H3/b9-5+,16-12-/t14-/m1/s1
InChIKeyRBUZPDQKSWQSCA-MPKZEKHJSA-N
MW247.34 g/mol
LogP2.88
Rot. Bonds7

About (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide

(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide (PubChem CID 11064738) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide.

Molecular Properties

Compound Name(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide
PubChem CID11064738
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide
SMILESC[C@@H](O)/C=C/CCC/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-14(17)9-5-2-3-8-12-16(18)13-15-10-6-4-7-11-15/h4-7,9-12,14,17H,2-3,8,13H2,1H3/b9-5+,16-12-/t14-/m1/s1
InChIKeyRBUZPDQKSWQSCA-MPKZEKHJSA-N
XLogP2.88
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.88
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': 'isolated_alkene', '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-(2-hydroxybutyl)-1-phenylmethanimine oxide
CID 134985713
(Z)-N-benzylhept-4-en-1-imine oxide
CID 170783256
N-benzylheptan-1-imine oxide
CID 13594283
5-Benzyliminopentan-1-ol
CID 130129561
(3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-1-imine oxide
CID 135012952
N-benzyl-2-fluoro-3-hydroxy-2,3-dimethylbutan-1-imine oxide
CID 10728696
2-Benzyliminoethanol
CID 67788233
4-Benzyliminobutane-1,3-diol
CID 70038953
N-benzylpentan-1-imine oxide
CID 85119152
(2R)-1-benzyliminopentan-2-ol
CID 89683399
Benzyl-methoxy-propylideneazanium
CID 123711028
(E)-2-(2-phenylethyliminomethyl)but-2-en-1-ol
CID 143604974

Frequently Asked Questions

What is the IUPAC name of (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide?
The IUPAC name of (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide (CID 11064738) is (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide.
What is the SMILES notation for (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide?
The canonical SMILES for (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide is C[C@@H](O)/C=C/CCC/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide?
The InChIKey is RBUZPDQKSWQSCA-MPKZEKHJSA-N. The full InChI is InChI=1S/C15H21NO2/c1-14(17)9-5-2-3-8-12-16(18)13-15-10-6-4-7-11-15/h4-7,9-12,14,17H,2-3,8,13H2,1H3/b9-5+,16-12-/t14-/m1/s1.
What are the key properties of (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide?
(E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide has a molecular weight of 247.34 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-N-benzyl-7-hydroxyoct-5-en-1-imine oxide is sourced from PubChem (CID 11064738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).