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(C1=CC(=CC(=C1)C2=C(C=CC=C2C)C)C)N
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
MW311.40 g/mol
LogP3.70
Rot. Bonds6

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 311.40 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 Weight311.40 g/mol
Exact Mass311.19
IUPAC Nameethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
SMILESCCOC(=O)CC(C1=CC(=CC(=C1)C2=C(C=CC=C2C)C)C)N
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
XLogP3.70
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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(C1=CC(=CC(=C1)C2=C(C=CC=C2C)C)C)N.
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 311.40 g/mol, XLogP of 3.70, 6 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).