methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride

C20H26ClNO3 — CID 173443567

IUPACmethyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)CCNCC(O)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H25NO3.ClH/c1-15(16-8-10-18(11-9-16)20(23)24-2)12-13-21-14-19(22)17-6-4-3-5-7-17;/h3-11,15,19,21-22H,12-14H2,1-2H3;1H/t15-,19?;/m1./s1
InChIKeyYQTMOVCCZYXFBS-FMBFNYOVSA-N
MW363.89 g/mol
LogP3.71
Rot. Bonds8

About methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride

methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride (PubChem CID 173443567) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride
PubChem CID173443567
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Namemethyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)CCNCC(O)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H25NO3.ClH/c1-15(16-8-10-18(11-9-16)20(23)24-2)12-13-21-14-19(22)17-6-4-3-5-7-17;/h3-11,15,19,21-22H,12-14H2,1-2H3;1H/t15-,19?;/m1./s1
InChIKeyYQTMOVCCZYXFBS-FMBFNYOVSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride with MolForge

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Related Compounds

4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzamide;hydrobromide
CID 173443501
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
1-phenyl-2-(2-phenylpropylamino)ethanol
CID 17158257
(1R)-1-phenyl-2-(2-phenylpropylamino)ethanol
CID 67763390
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
2-[3-(2-methoxyethoxy)propylamino]-1-phenylethanol
CID 103603620
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
1-methoxy-4-(2-phenylpropylamino)butan-2-ol
CID 107095218
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
methyl 4-[3-[(2-hydroxy-2-phenylethyl)amino]butyl]benzoate;4-(3-oxobutyl)benzoic acid
CID 70571201

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride (CID 173443567) is methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride is COC(=O)c1ccc([C@H](C)CCNCC(O)c2ccccc2)cc1.Cl.
What is the InChIKey of methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride?
The InChIKey is YQTMOVCCZYXFBS-FMBFNYOVSA-N. The full InChI is InChI=1S/C20H25NO3.ClH/c1-15(16-8-10-18(11-9-16)20(23)24-2)12-13-21-14-19(22)17-6-4-3-5-7-17;/h3-11,15,19,21-22H,12-14H2,1-2H3;1H/t15-,19?;/m1./s1.
What are the key properties of methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride?
methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 173443567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).