4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium

C12H17NO2 — CID 88948351

IUPAC4-[(4-methylphenyl)methyl]-4-oxidomorpholin-4-ium
SMILESCC1=CC=C(C=C1)C[N+]2(CCOCC2)[O-]
InChIInChI=1S/C12H17NO2/c1-11-2-4-12(5-3-11)10-13(14)6-8-15-9-7-13/h2-5H,6-10H2,1H3
InChIKeyHAKICLPIENBCLP-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.20
Rot. Bonds2

About 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium

4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium (PubChem CID 88948351) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-4-oxidomorpholin-4-ium.

Molecular Properties

Compound Name4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium
PubChem CID88948351
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[(4-methylphenyl)methyl]-4-oxidomorpholin-4-ium
SMILESCC1=CC=C(C=C1)C[N+]2(CCOCC2)[O-]
InChIInChI=1S/C12H17NO2/c1-11-2-4-12(5-3-11)10-13(14)6-8-15-9-7-13/h2-5H,6-10H2,1H3
InChIKeyHAKICLPIENBCLP-UHFFFAOYSA-N
XLogP1.20
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity194

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

13-(Phenylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 130398
4-(3-Phenylpropyl)morpholine
CID 782728
Thiobenzoylmorpholine
CID 16244
4-((Morpholin-4-yl)methyl)benzonitrile
CID 216864
Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
N-benzyl-N-methylmorpholine-4-carboxamide
CID 669645
2,6-Dimethyl-4-(1-(4-methylbenzyl)piperidin-4-yl)morpholine hydrochloride
CID 24761181
10-Benzyl-1,4,7-trioxa-10-azacyclododecane
CID 766194
2-[2-Hydroxyethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 4219208
Dimorpholinophenylmethane
CID 80899
3-Morpholin-4-ylmethyl-benzylamine
CID 6484182
4-Benzylmorpholine
CID 249546

Frequently Asked Questions

What is the IUPAC name of 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium?
The IUPAC name of 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium (CID 88948351) is 4-[(4-methylphenyl)methyl]-4-oxidomorpholin-4-ium.
What is the SMILES notation for 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium?
The canonical SMILES for 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium is CC1=CC=C(C=C1)C[N+]2(CCOCC2)[O-].
What is the InChIKey of 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium?
The InChIKey is HAKICLPIENBCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-11-2-4-12(5-3-11)10-13(14)6-8-15-9-7-13/h2-5H,6-10H2,1H3.
What are the key properties of 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium?
4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium has a molecular weight of 207.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-Methylphenyl)methyl]-4-oxidomorpholin-4-ium is sourced from PubChem (CID 88948351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).