benzyl-methoxy-propylideneazanium

C11H16NO+ — CID 123711028

IUPACbenzyl-methoxy-propylideneazanium
SMILESCCC=[N+](Cc1ccccc1)OC
InChIInChI=1S/C11H16NO/c1-3-9-12(13-2)10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3/q+1
InChIKeyKMOKRFFUTDJACH-UHFFFAOYSA-N
MW178.25 g/mol
LogP2.24
Rot. Bonds4

About benzyl-methoxy-propylideneazanium

benzyl-methoxy-propylideneazanium (PubChem CID 123711028) has the molecular formula C11H16NO+ and a molecular weight of 178.25 g/mol. Its IUPAC name is benzyl-methoxy-propylideneazanium.

Molecular Properties

Compound Namebenzyl-methoxy-propylideneazanium
PubChem CID123711028
Molecular FormulaC11H16NO+
Molecular Weight178.25 g/mol
Exact Mass178.12
IUPAC Namebenzyl-methoxy-propylideneazanium
SMILESCCC=[N+](Cc1ccccc1)OC
InChIInChI=1S/C11H16NO/c1-3-9-12(13-2)10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3/q+1
InChIKeyKMOKRFFUTDJACH-UHFFFAOYSA-N
XLogP2.24
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 52.24
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'}

Analyze benzyl-methoxy-propylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-benzyl(oxido)(phenylmethylidene)azanium
CID 5368368
Benzeneethanamine, N-(3-methylbutylidene)-
CID 535665
Benzyl(methoxy)amine
CID 11815413
(E)-N-methoxy-1-[2-[(E)-2-phenylethenyl]cyclopenten-1-yl]methanimine
CID 142575056
3-Pyridinecarboxaldehyde, 1,2,5,6-tetrahydro-1-(phenylmethyl)-, O-methyloxime, monohydrochloride, (E)-
CID 9588751
1-phenyl-N-(1-phenylethyl)methanimine oxide
CID 5466983
N-benzyl-1-(3-fluorophenyl)methanimine oxide
CID 177656748
N-benzylethanimine
CID 296647
Phenylacetaldehyde, O-methyloxime, (E)
CID 54141679
5-Methyl-5-phenyl-1-pyrroline N-Oxide
CID 3639342
Benzenemethanamine, N-(1-methylethylidene)-
CID 3783166
N-benzyl-1-phenylmethanimine oxide
CID 9837224

Frequently Asked Questions

What is the IUPAC name of benzyl-methoxy-propylideneazanium?
The IUPAC name of benzyl-methoxy-propylideneazanium (CID 123711028) is benzyl-methoxy-propylideneazanium.
What is the SMILES notation for benzyl-methoxy-propylideneazanium?
The canonical SMILES for benzyl-methoxy-propylideneazanium is CCC=[N+](Cc1ccccc1)OC.
What is the InChIKey of benzyl-methoxy-propylideneazanium?
The InChIKey is KMOKRFFUTDJACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO/c1-3-9-12(13-2)10-11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3/q+1.
What are the key properties of benzyl-methoxy-propylideneazanium?
benzyl-methoxy-propylideneazanium has a molecular weight of 178.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methoxy-propylideneazanium is sourced from PubChem (CID 123711028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).