ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate

C20H25NO2 — CID 175002644

IUPACethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(C)cc(-c2c(C)cccc2C)c1
InChIInChI=1S/C20H25NO2/c1-5-23-19(22)12-18(21)16-9-13(2)10-17(11-16)20-14(3)7-6-8-15(20)4/h6-11,18H,5,12,21H2,1-4H3
InChIKeyADOJAXKGEMPPCD-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.23
Rot. Bonds5

About ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate

ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate (PubChem CID 175002644) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
PubChem CID175002644
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(C)cc(-c2c(C)cccc2C)c1
InChIInChI=1S/C20H25NO2/c1-5-23-19(22)12-18(21)16-9-13(2)10-17(11-16)20-14(3)7-6-8-15(20)4/h6-11,18H,5,12,21H2,1-4H3
InChIKeyADOJAXKGEMPPCD-UHFFFAOYSA-N
XLogP4.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (3S)-3-amino-3-[3-(3,4-difluorophenyl)phenyl]propanoate
CID 140935831
(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
CID 135366884
ethyl (3S)-3-amino-3-[3-methoxy-5-(3-methoxyphenyl)phenyl]propanoate
CID 140935488
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate (CID 175002644) is ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate is CCOC(=O)CC(N)c1cc(C)cc(-c2c(C)cccc2C)c1.
What is the InChIKey of ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate?
The InChIKey is ADOJAXKGEMPPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-5-23-19(22)12-18(21)16-9-13(2)10-17(11-16)20-14(3)7-6-8-15(20)4/h6-11,18H,5,12,21H2,1-4H3.
What are the key properties of ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate?
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate has a molecular weight of 311.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate is sourced from PubChem (CID 175002644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).