[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium

C20H28NO2+ — CID 6957345

IUPAC[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium
SMILESCCCc1ccc(OC[C@@H](O)C[NH2+][C@H](C)c2ccccc2)cc1
InChIInChI=1S/C20H27NO2/c1-3-7-17-10-12-20(13-11-17)23-15-19(22)14-21-16(2)18-8-5-4-6-9-18/h4-6,8-13,16,19,21-22H,3,7,14-15H2,1-2H3/p+1/t16-,19+/m1/s1
InChIKeyBHCBMINIBNBATN-APWZRJJASA-O
MW314.45 g/mol
LogP2.70
Rot. Bonds9

About [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium

[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium (PubChem CID 6957345) has the molecular formula C20H28NO2+ and a molecular weight of 314.45 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium
PubChem CID6957345
Molecular FormulaC20H28NO2+
Molecular Weight314.45 g/mol
Exact Mass314.21
IUPAC Name[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium
SMILESCCCc1ccc(OC[C@@H](O)C[NH2+][C@H](C)c2ccccc2)cc1
InChIInChI=1S/C20H27NO2/c1-3-7-17-10-12-20(13-11-17)23-15-19(22)14-21-16(2)18-8-5-4-6-9-18/h4-6,8-13,16,19,21-22H,3,7,14-15H2,1-2H3/p+1/t16-,19+/m1/s1
InChIKeyBHCBMINIBNBATN-APWZRJJASA-O
XLogP2.70
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 7482041
[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 6988816
2-phenoxy-1-(4-propylphenyl)ethanol
CID 54943234
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7733701
[(2S)-3-(2-tert-butylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7482163
[(2S)-2,3-dihydroxypropyl]-[(1S)-1-phenylethyl]azanium
CID 2102063
[(2R)-2-hydroxy-3-phenoxypropyl]-[2-[(5-propylpyrimidin-2-yl)amino]ethyl]azanium
CID 7176713
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
CID 167828364
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 11909069
3-phenoxy-1-(4-propylphenyl)propan-1-ol
CID 62802067

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium (CID 6957345) is [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium is CCCc1ccc(OC[C@@H](O)C[NH2+][C@H](C)c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium?
The InChIKey is BHCBMINIBNBATN-APWZRJJASA-O. The full InChI is InChI=1S/C20H27NO2/c1-3-7-17-10-12-20(13-11-17)23-15-19(22)14-21-16(2)18-8-5-4-6-9-18/h4-6,8-13,16,19,21-22H,3,7,14-15H2,1-2H3/p+1/t16-,19+/m1/s1.
What are the key properties of [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium?
[(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium has a molecular weight of 314.45 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(4-propylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 6957345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).