ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate

C23H31NO3 — CID 174546939

IUPACethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1CN
InChIInChI=1S/C23H31NO3/c1-5-23(6-2,19-10-11-21(25)16(4)12-19)20-9-8-17(18(13-20)15-24)14-22(26)27-7-3/h8-13,25H,5-7,14-15,24H2,1-4H3
InChIKeyLBBZMOPHEVGWNZ-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.37
Rot. Bonds8

About ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate

ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate (PubChem CID 174546939) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate
PubChem CID174546939
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nameethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1CN
InChIInChI=1S/C23H31NO3/c1-5-23(6-2,19-10-11-21(25)16(4)12-19)20-9-8-17(18(13-20)15-24)14-22(26)27-7-3/h8-13,25H,5-7,14-15,24H2,1-4H3
InChIKeyLBBZMOPHEVGWNZ-UHFFFAOYSA-N
XLogP4.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate with MolForge

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Related Compounds

ethyl 3-[2-(aminomethyl)-4-[3-[3-(aminomethyl)-4-hydroxyphenyl]pentan-3-yl]phenyl]propanoate
CID 174495941
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
ethyl 2-[2-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]acetate
CID 175409961
4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenol
CID 71712304
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
4-[3-(4-methoxyphenyl)pentan-3-yl]-2-methylphenol
CID 58775978
ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155549053
ethyl 2-(2,3-dichloro-4-hydroxyphenyl)acetate
CID 171030250
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid
CID 68969545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate (CID 174546939) is ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate is CCOC(=O)Cc1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate?
The InChIKey is LBBZMOPHEVGWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-5-23(6-2,19-10-11-21(25)16(4)12-19)20-9-8-17(18(13-20)15-24)14-22(26)27-7-3/h8-13,25H,5-7,14-15,24H2,1-4H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate?
ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate has a molecular weight of 369.51 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]phenyl]acetate is sourced from PubChem (CID 174546939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).