[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride

C20H26ClNO3 — CID 70590910

IUPAC[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc(CC[C@@H](C)NC[C@H](O)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H25NO3.ClH/c1-15(21-14-20(23)18-6-4-3-5-7-18)8-9-17-10-12-19(13-11-17)24-16(2)22;/h3-7,10-13,15,20-21,23H,8-9,14H2,1-2H3;1H/t15-,20+;/m1./s1
InChIKeyJEOIWRNBMXAPGR-SWFRRQLPSA-N
MW363.89 g/mol
LogP3.68
Rot. Bonds8

About [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride

[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride (PubChem CID 70590910) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
PubChem CID70590910
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc(CC[C@@H](C)NC[C@H](O)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H25NO3.ClH/c1-15(21-14-20(23)18-6-4-3-5-7-18)8-9-17-10-12-19(13-11-17)24-16(2)22;/h3-7,10-13,15,20-21,23H,8-9,14H2,1-2H3;1H/t15-,20+;/m1./s1
InChIKeyJEOIWRNBMXAPGR-SWFRRQLPSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[[(2S)-4-(4-methylsulfonylphenyl)butan-2-yl]amino]-1-phenylethanol;hydrochloride
CID 70469832
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]-N,N-dimethylbenzamide
CID 70429456
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201
[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] acetate;oxalic acid
CID 158179377
4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 11565452
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
[4-(4-phenylbutan-2-ylcarbamoyl)phenyl] acetate
CID 3865423
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]phenyl]acetate
CID 22873127
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
1-(3-fluorophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 60981253

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride (CID 70590910) is [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccc(CC[C@@H](C)NC[C@H](O)c2ccccc2)cc1.Cl.
What is the InChIKey of [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride?
The InChIKey is JEOIWRNBMXAPGR-SWFRRQLPSA-N. The full InChI is InChI=1S/C20H25NO3.ClH/c1-15(21-14-20(23)18-6-4-3-5-7-18)8-9-17-10-12-19(13-11-17)24-16(2)22;/h3-7,10-13,15,20-21,23H,8-9,14H2,1-2H3;1H/t15-,20+;/m1./s1.
What are the key properties of [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride?
[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 70590910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).