methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate

C21H27NO4 — CID 15572779

IUPACmethyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)CCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-16(12-13-17-8-4-3-5-9-17)22-14-18(23)15-26-20-11-7-6-10-19(20)21(24)25-2/h3-11,16,18,22-23H,12-15H2,1-2H3
InChIKeyBDAOXEODCROORK-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.82
Rot. Bonds10

About methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate

methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate (PubChem CID 15572779) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
PubChem CID15572779
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CNC(C)CCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-16(12-13-17-8-4-3-5-9-17)22-14-18(23)15-26-20-11-7-6-10-19(20)21(24)25-2/h3-11,16,18,22-23H,12-15H2,1-2H3
InChIKeyBDAOXEODCROORK-UHFFFAOYSA-N
XLogP2.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54396394
2-(2,3-dihydroxypropoxy)-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 21488921
2-[(1R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]ethoxy]benzamide
CID 70386564
ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
CID 54125504
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
methyl 2-(2-phenylethyl)benzoate
CID 59701000
4,4-dimethyl-1-(4-phenylbutan-2-ylamino)pentan-2-ol
CID 103729747
(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile
CID 70594439
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate?
The IUPAC name of methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate (CID 15572779) is methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate?
The canonical SMILES for methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate is COC(=O)c1ccccc1OCC(O)CNC(C)CCc1ccccc1.
What is the InChIKey of methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate?
The InChIKey is BDAOXEODCROORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-16(12-13-17-8-4-3-5-9-17)22-14-18(23)15-26-20-11-7-6-10-19(20)21(24)25-2/h3-11,16,18,22-23H,12-15H2,1-2H3.
What are the key properties of methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate?
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate has a molecular weight of 357.45 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate is sourced from PubChem (CID 15572779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).