(4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium

C17H22NO2+ — CID 7827259

IUPAC(4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium
SMILESCCc1ccc(C[NH2+]C[C@H](O)c2cccc(O)c2)cc1
InChIInChI=1S/C17H21NO2/c1-2-13-6-8-14(9-7-13)11-18-12-17(20)15-4-3-5-16(19)10-15/h3-10,17-20H,2,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeyDWPRLMLVUWADHG-KRWDZBQOSA-O
MW272.37 g/mol
LogP1.75
Rot. Bonds6

About (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium

(4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium (PubChem CID 7827259) has the molecular formula C17H22NO2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name(4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium
PubChem CID7827259
Molecular FormulaC17H22NO2+
Molecular Weight272.37 g/mol
Exact Mass272.16
IUPAC Name(4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium
SMILESCCc1ccc(C[NH2+]C[C@H](O)c2cccc(O)c2)cc1
InChIInChI=1S/C17H21NO2/c1-2-13-6-8-14(9-7-13)11-18-12-17(20)15-4-3-5-16(19)10-15/h3-10,17-20H,2,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeyDWPRLMLVUWADHG-KRWDZBQOSA-O
XLogP1.75
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(4-phenylphenyl)methyl]azanium
CID 6948811
3-[(1R)-2-[(5-ethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol
CID 97192755
3-ethylphenol;4-ethylphenol
CID 70541430
(3,4-dichlorophenyl)methyl-[(2R)-2-hydroxy-2-phenylethyl]azanium
CID 7394464
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
3-[(3S,4R)-4-(3-hydroxyphenyl)hexan-3-yl]phenol
CID 6917687
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
benzyl-[(4-ethylphenyl)methyl]azanium
CID 7994180
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 20616558
1-(3-ethylphenyl)-2-naphthalen-2-ylethanol
CID 105117200
3-[(1R)-1-hydroxy-2-(trideuterio(113C)methylamino)ethyl]phenol
CID 76973806
(E)-but-2-enedioate;bis([(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]azanium)
CID 70592433

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium?
The IUPAC name of (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium (CID 7827259) is (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium.
What is the SMILES notation for (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium?
The canonical SMILES for (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium is CCc1ccc(C[NH2+]C[C@H](O)c2cccc(O)c2)cc1.
What is the InChIKey of (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium?
The InChIKey is DWPRLMLVUWADHG-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H21NO2/c1-2-13-6-8-14(9-7-13)11-18-12-17(20)15-4-3-5-16(19)10-15/h3-10,17-20H,2,11-12H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium?
(4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium has a molecular weight of 272.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]azanium is sourced from PubChem (CID 7827259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).