[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride

C20H28ClNO2 — CID 110184058

IUPAC[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride
SMILESCc1cc(C(O)C(C)[NH2+]C(C)CCc2ccccc2)ccc1O.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-14-13-18(11-12-19(14)22)20(23)16(3)21-15(2)9-10-17-7-5-4-6-8-17;/h4-8,11-13,15-16,20-23H,9-10H2,1-3H3;1H
InChIKeyWTHXWZLNJHUGBH-UHFFFAOYSA-N
MW349.90 g/mol
LogP-0.29
Rot. Bonds7

About [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride

[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride (PubChem CID 110184058) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride
PubChem CID110184058
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride
SMILESCc1cc(C(O)C(C)[NH2+]C(C)CCc2ccccc2)ccc1O.[Cl-]
InChIInChI=1S/C20H27NO2.ClH/c1-14-13-18(11-12-19(14)22)20(23)16(3)21-15(2)9-10-17-7-5-4-6-8-17;/h4-8,11-13,15-16,20-23H,9-10H2,1-3H3;1H
InChIKeyWTHXWZLNJHUGBH-UHFFFAOYSA-N
XLogP-0.29
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]-2-methylphenol
CID 110186079
3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride
CID 110185530
4-(2-amino-1-hydroxypropyl)-2-methylphenol;hydrochloride
CID 131882584
[(2S)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2S)-4-phenylbutan-2-yl]azanium
CID 41097888
1-(3,4-dimethylphenyl)-4-phenylbutan-1-ol
CID 65148452
1-(3-chloro-4-methylphenyl)-3-phenylpropan-1-ol
CID 114979043
3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride
CID 110186082
4-(4-chlorobutan-2-yl)-2-methylphenol
CID 83922938
(1S,2R,3S)-2-methyl-1,5-diphenylpentane-1,3-diol
CID 101011502
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184275
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride?
The IUPAC name of [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride (CID 110184058) is [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride.
What is the SMILES notation for [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride?
The canonical SMILES for [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride is Cc1cc(C(O)C(C)[NH2+]C(C)CCc2ccccc2)ccc1O.[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride?
The InChIKey is WTHXWZLNJHUGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-14-13-18(11-12-19(14)22)20(23)16(3)21-15(2)9-10-17-7-5-4-6-8-17;/h4-8,11-13,15-16,20-23H,9-10H2,1-3H3;1H.
What are the key properties of [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride?
[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride has a molecular weight of 349.90 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride is sourced from PubChem (CID 110184058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).