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

C18H30NO3+ — CID 43842233

IUPAC1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C18H30NO3/c1-2-3-11-22-16-18(20)15-19(9-12-21-13-10-19)14-17-7-5-4-6-8-17/h4-8,18,20H,2-3,9-16H2,1H3/q+1
InChIKeyOAEQMBZAPBHBGH-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.21
Rot. Bonds9

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

1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol (PubChem CID 43842233) has the molecular formula C18H30NO3+ and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
PubChem CID43842233
Molecular FormulaC18H30NO3+
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)C[N+]1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C18H30NO3/c1-2-3-11-22-16-18(20)15-19(9-12-21-13-10-19)14-17-7-5-4-6-8-17/h4-8,18,20H,2-3,9-16H2,1H3/q+1
InChIKeyOAEQMBZAPBHBGH-UHFFFAOYSA-N
XLogP2.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
4-benzyl-4-butylmorpholin-4-ium bromide
CID 13198103
(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2137617
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861
1-benzyl-1-(2-butoxypropyl)piperidin-1-ium
CID 22415986
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol?
The IUPAC name of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol (CID 43842233) is 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol.
What is the SMILES notation for 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol?
The canonical SMILES for 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol is CCCCOCC(O)C[N+]1(Cc2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol?
The InChIKey is OAEQMBZAPBHBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO3/c1-2-3-11-22-16-18(20)15-19(9-12-21-13-10-19)14-17-7-5-4-6-8-17/h4-8,18,20H,2-3,9-16H2,1H3/q+1.
What are the key properties of 1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol?
1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol has a molecular weight of 308.44 g/mol, XLogP of 2.21, 9 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-butoxypropan-2-ol is sourced from PubChem (CID 43842233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).