2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium

C17H22NO2+ — CID 149351429

IUPAC2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium
SMILES[NH3+]CCOc1cccc(CCC(O)c2ccccc2)c1
InChIInChI=1S/C17H21NO2/c18-11-12-20-16-8-4-5-14(13-16)9-10-17(19)15-6-2-1-3-7-15/h1-8,13,17,19H,9-12,18H2/p+1
InChIKeyYGCHAJDXUOUJLT-UHFFFAOYSA-O
MW272.37 g/mol
LogP1.97
Rot. Bonds7

About 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium

2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium (PubChem CID 149351429) has the molecular formula C17H22NO2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium.

Molecular Properties

Compound Name2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium
PubChem CID149351429
Molecular FormulaC17H22NO2+
Molecular Weight272.37 g/mol
Exact Mass272.16
IUPAC Name2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium
SMILES[NH3+]CCOc1cccc(CCC(O)c2ccccc2)c1
InChIInChI=1S/C17H21NO2/c18-11-12-20-16-8-4-5-14(13-16)9-10-17(19)15-6-2-1-3-7-15/h1-8,13,17,19H,9-12,18H2/p+1
InChIKeyYGCHAJDXUOUJLT-UHFFFAOYSA-O
XLogP1.97
TPSA57.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2-methylpropoxy)phenyl]-1-phenylpropan-1-ol
CID 82185180
3-(3-ethylphenoxy)-1-phenylpropan-1-ol
CID 116693327
3-[3-(methoxymethyl)phenoxy]-1-phenylpropan-1-ol
CID 116693402
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
1-(4-methylphenyl)-3-(3-phenoxyphenyl)propan-1-ol
CID 82185660
3-(3-aminophenyl)-1-phenylpropan-1-ol
CID 12932006
(1R)-3-(3-fluorophenoxy)-1-phenylpropan-1-ol
CID 112742208
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 12648153
3-(3-methoxyphenoxy)-1-phenylpropan-1-ol
CID 116693290
3-phenyl-1-(4-propoxyphenyl)propan-1-ol
CID 62795595
(1R)-3-naphthalen-2-yl-1-phenylpropan-1-ol
CID 171482397
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium?
The IUPAC name of 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium (CID 149351429) is 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium.
What is the SMILES notation for 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium?
The canonical SMILES for 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium is [NH3+]CCOc1cccc(CCC(O)c2ccccc2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium?
The InChIKey is YGCHAJDXUOUJLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO2/c18-11-12-20-16-8-4-5-14(13-16)9-10-17(19)15-6-2-1-3-7-15/h1-8,13,17,19H,9-12,18H2/p+1.
What are the key properties of 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium?
2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium has a molecular weight of 272.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-3-phenylpropyl)phenoxy]ethylazanium is sourced from PubChem (CID 149351429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).