4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide

C13H22INO — CID 3026690

IUPAC4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
SMILESCC(CCc1cccc(O)c1)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H21NO.HI/c1-11(14(2,3)4)8-9-12-6-5-7-13(15)10-12;/h5-7,10-11H,8-9H2,1-4H3;1H
InChIKeyGZBHVFWUQZAEKF-UHFFFAOYSA-N
MW335.23 g/mol
LogP-0.58
Rot. Bonds4

About 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide

4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide (PubChem CID 3026690) has the molecular formula C13H22INO and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
PubChem CID3026690
Molecular FormulaC13H22INO
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
SMILESCC(CCc1cccc(O)c1)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H21NO.HI/c1-11(14(2,3)4)8-9-12-6-5-7-13(15)10-12;/h5-7,10-11H,8-9H2,1-4H3;1H
InChIKeyGZBHVFWUQZAEKF-UHFFFAOYSA-N
XLogP-0.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
CID 3026692
3-(3-fluorobutyl)phenol
CID 84653086
3-(3-hydroxypentyl)phenol
CID 21193621
3-[3-hydroxy-4-(methylamino)butyl]phenol
CID 174708879
3-[4-amino-3-(aminomethyl)butyl]phenol
CID 83930255
3-[2-[4-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 172870683
3-[2-[methyl(propan-2-yl)amino]ethyl]phenol
CID 167492179
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
3-[3-(3-chlorophenyl)-3-hydroxypropyl]phenol
CID 141037796
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
3-(2-sulfanylpropyl)phenol
CID 115013475
phenol;3-propylphenol
CID 66960022

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
The IUPAC name of 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide (CID 3026690) is 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide.
What is the SMILES notation for 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
The canonical SMILES for 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide is CC(CCc1cccc(O)c1)[N+](C)(C)C.[I-].
What is the InChIKey of 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
The InChIKey is GZBHVFWUQZAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.HI/c1-11(14(2,3)4)8-9-12-6-5-7-13(15)10-12;/h5-7,10-11H,8-9H2,1-4H3;1H.
What are the key properties of 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide?
4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide has a molecular weight of 335.23 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide is sourced from PubChem (CID 3026690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).