1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride

C16H24ClNO3 — CID 30253

IUPAC1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C16H23NO3.ClH/c1-2-5-15(18)14-6-3-4-7-16(14)20-13-10-17-8-11-19-12-9-17;/h3-4,6-7H,2,5,8-13H2,1H3;1H
InChIKeyGGSDRORLPFLIPV-UHFFFAOYSA-N
MW313.82 g/mol
LogP-2.03
Rot. Bonds7

About 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride

1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride (PubChem CID 30253) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride.

Molecular Properties

Compound Name1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride
PubChem CID30253
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride
SMILESCCCC(=O)c1ccccc1OCC[NH+]1CCOCC1.[Cl-]
InChIInChI=1S/C16H23NO3.ClH/c1-2-5-15(18)14-6-3-4-7-16(14)20-13-10-17-8-11-19-12-9-17;/h3-4,6-7H,2,5,8-13H2,1H3;1H
InChIKeyGGSDRORLPFLIPV-UHFFFAOYSA-N
XLogP-2.03
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride?
The IUPAC name of 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride (CID 30253) is 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride.
What is the SMILES notation for 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride?
The canonical SMILES for 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride is CCCC(=O)c1ccccc1OCC[NH+]1CCOCC1.[Cl-].
What is the InChIKey of 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride?
The InChIKey is GGSDRORLPFLIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-2-5-15(18)14-6-3-4-7-16(14)20-13-10-17-8-11-19-12-9-17;/h3-4,6-7H,2,5,8-13H2,1H3;1H.
What are the key properties of 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride?
1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride has a molecular weight of 313.82 g/mol, XLogP of -2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-morpholin-4-ium-4-ylethoxy)phenyl]butan-1-one chloride is sourced from PubChem (CID 30253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).