methyl 3-[3-(dimethylamino)anilino]propanoate

C12H18N2O2 — CID 80504001

IUPACmethyl 3-[3-(dimethylamino)anilino]propanoate
SMILESCOC(=O)CCNc1cccc(N(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-14(2)11-6-4-5-10(9-11)13-8-7-12(15)16-3/h4-6,9,13H,7-8H2,1-3H3
InChIKeyDXCJCABTCXKUIN-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.73
Rot. Bonds5

About methyl 3-[3-(dimethylamino)anilino]propanoate

methyl 3-[3-(dimethylamino)anilino]propanoate (PubChem CID 80504001) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)anilino]propanoate
PubChem CID80504001
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 3-[3-(dimethylamino)anilino]propanoate
SMILESCOC(=O)CCNc1cccc(N(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-14(2)11-6-4-5-10(9-11)13-8-7-12(15)16-3/h4-6,9,13H,7-8H2,1-3H3
InChIKeyDXCJCABTCXKUIN-UHFFFAOYSA-N
XLogP1.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)anilino]propanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)anilino]propanoate (CID 80504001) is methyl 3-[3-(dimethylamino)anilino]propanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)anilino]propanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)anilino]propanoate is COC(=O)CCNc1cccc(N(C)C)c1.
What is the InChIKey of methyl 3-[3-(dimethylamino)anilino]propanoate?
The InChIKey is DXCJCABTCXKUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-14(2)11-6-4-5-10(9-11)13-8-7-12(15)16-3/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of methyl 3-[3-(dimethylamino)anilino]propanoate?
methyl 3-[3-(dimethylamino)anilino]propanoate has a molecular weight of 222.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)anilino]propanoate is sourced from PubChem (CID 80504001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).