1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol

C21H28NO3+ — CID 4071047

IUPAC1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)C[N+]1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C21H28NO3/c23-21(18-25-17-20-9-5-2-6-10-20)16-22(11-13-24-14-12-22)15-19-7-3-1-4-8-19/h1-10,21,23H,11-18H2/q+1
InChIKeyGRVFXJWWXLQHSN-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.61
Rot. Bonds8

About 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol

1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol (PubChem CID 4071047) has the molecular formula C21H28NO3+ and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol
PubChem CID4071047
Molecular FormulaC21H28NO3+
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)C[N+]1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C21H28NO3/c23-21(18-25-17-20-9-5-2-6-10-20)16-22(11-13-24-14-12-22)15-19-7-3-1-4-8-19/h1-10,21,23H,11-18H2/q+1
InChIKeyGRVFXJWWXLQHSN-UHFFFAOYSA-N
XLogP2.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol (CID 4071047) is 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol is OC(COCc1ccccc1)C[N+]1(Cc2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol?
The InChIKey is GRVFXJWWXLQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO3/c23-21(18-25-17-20-9-5-2-6-10-20)16-22(11-13-24-14-12-22)15-19-7-3-1-4-8-19/h1-10,21,23H,11-18H2/q+1.
What are the key properties of 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol?
1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol has a molecular weight of 342.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 4071047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).