[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium

C19H26NO2+ — CID 7733701

IUPAC[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
SMILESCc1cccc(C)c1OC[C@@H](O)C[NH2+][C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO2/c1-14-8-7-9-15(2)19(14)22-13-18(21)12-20-16(3)17-10-5-4-6-11-17/h4-11,16,18,20-21H,12-13H2,1-3H3/p+1/t16-,18+/m1/s1
InChIKeyINACUIBQMCMRKE-AEFFLSMTSA-O
MW300.42 g/mol
LogP2.37
Rot. Bonds7

About [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium

[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium (PubChem CID 7733701) has the molecular formula C19H26NO2+ and a molecular weight of 300.42 g/mol. Its IUPAC name is [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
PubChem CID7733701
Molecular FormulaC19H26NO2+
Molecular Weight300.42 g/mol
Exact Mass300.20
IUPAC Name[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
SMILESCc1cccc(C)c1OC[C@@H](O)C[NH2+][C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO2/c1-14-8-7-9-15(2)19(14)22-13-18(21)12-20-16(3)17-10-5-4-6-11-17/h4-11,16,18,20-21H,12-13H2,1-3H3/p+1/t16-,18+/m1/s1
InChIKeyINACUIBQMCMRKE-AEFFLSMTSA-O
XLogP2.37
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 6988816
[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041
[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7482163
[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium
CID 6957345
[(2S)-2,3-dihydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 2102063
[(2R)-2-hydroxy-2-phenylethyl]-[(1R)-1-phenylethyl]azanium
CID 2102131
[(1R)-1-(3-chlorophenyl)ethyl]-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]azanium
CID 2520203
[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-[(1R)-1-(2-methylphenyl)ethyl]azanium
CID 2514040
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
3-(2,6-dimethylphenoxy)-1-phenylpropan-1-ol
CID 116693276
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
(1R)-2-(2,6-dimethylphenoxy)-1-phenylethanamine
CID 10377047

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium (CID 7733701) is [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium is Cc1cccc(C)c1OC[C@@H](O)C[NH2+][C@H](C)c1ccccc1.
What is the InChIKey of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
The InChIKey is INACUIBQMCMRKE-AEFFLSMTSA-O. The full InChI is InChI=1S/C19H25NO2/c1-14-8-7-9-15(2)19(14)22-13-18(21)12-20-16(3)17-10-5-4-6-11-17/h4-11,16,18,20-21H,12-13H2,1-3H3/p+1/t16-,18+/m1/s1.
What are the key properties of [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium?
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium has a molecular weight of 300.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 7733701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).