2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol

C18H30NO3+ — CID 5179668

IUPAC2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol
SMILESCCCCOc1ccc(C(C)(O)CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-13-22-17-7-5-16(6-8-17)18(2,20)9-10-19-11-14-21-15-12-19/h5-8,20H,3-4,9-15H2,1-2H3/p+1
InChIKeyCMPQWJBFLCVOLK-UHFFFAOYSA-O
MW308.44 g/mol
LogP1.38
Rot. Bonds8

About 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol

2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol (PubChem CID 5179668) has the molecular formula C18H30NO3+ and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol
PubChem CID5179668
Molecular FormulaC18H30NO3+
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol
SMILESCCCCOc1ccc(C(C)(O)CC[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H29NO3/c1-3-4-13-22-17-7-5-16(6-8-17)18(2,20)9-10-19-11-14-21-15-12-19/h5-8,20H,3-4,9-15H2,1-2H3/p+1
InChIKeyCMPQWJBFLCVOLK-UHFFFAOYSA-O
XLogP1.38
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
4-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2298140
1-morpholin-4-yl-2-(4-propoxyphenyl)propan-2-ol
CID 655026
(1S)-1-(4-butoxyphenyl)-3-morpholin-4-yl-1-phenylpropan-1-ol
CID 7128599
(1S,2R)-1-[4-(2-morpholin-4-ium-4-ylethoxy)phenyl]-2-phenyl-1-thiophen-2-ylbutan-1-ol
CID 7055012
(1R,2S)-1-(4-butoxyphenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol
CID 7336125
4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile
CID 7164632
4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
CID 7379640
4-butylmorpholin-4-ium
CID 18931037
2-(4-propoxyphenyl)hex-5-en-2-ol
CID 104656350
(1R)-1-(3-methylphenyl)-3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-ol
CID 2173023

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol?
The IUPAC name of 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol (CID 5179668) is 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol?
The canonical SMILES for 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol is CCCCOc1ccc(C(C)(O)CC[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol?
The InChIKey is CMPQWJBFLCVOLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO3/c1-3-4-13-22-17-7-5-16(6-8-17)18(2,20)9-10-19-11-14-21-15-12-19/h5-8,20H,3-4,9-15H2,1-2H3/p+1.
What are the key properties of 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol?
2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol has a molecular weight of 308.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol is sourced from PubChem (CID 5179668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).