ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C21H28N2O3 — CID 135134785

IUPACethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(NC)c(N)c1C
InChIInChI=1S/C21H28N2O3/c1-5-26-20(25)11-18(15-7-6-13(2)16(10-15)12-24)17-8-9-19(23-4)21(22)14(17)3/h6-10,18,23-24H,5,11-12,22H2,1-4H3/t18-/m1/s1
InChIKeyINQOPMMMIHZEIJ-GOSISDBHSA-N
MW356.47 g/mol
LogP3.50
Rot. Bonds7

About ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135134785) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID135134785
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(NC)c(N)c1C
InChIInChI=1S/C21H28N2O3/c1-5-26-20(25)11-18(15-7-6-13(2)16(10-15)12-24)17-8-9-19(23-4)21(22)14(17)3/h6-10,18,23-24H,5,11-12,22H2,1-4H3/t18-/m1/s1
InChIKeyINQOPMMMIHZEIJ-GOSISDBHSA-N
XLogP3.50
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135134785) is ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)C[C@H](c1ccc(C)c(CO)c1)c1ccc(NC)c(N)c1C.
What is the InChIKey of ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is INQOPMMMIHZEIJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-26-20(25)11-18(15-7-6-13(2)16(10-15)12-24)17-8-9-19(23-4)21(22)14(17)3/h6-10,18,23-24H,5,11-12,22H2,1-4H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 356.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 135134785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).