methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate

C13H18N2O2 — CID 14977446

IUPACmethyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/N(C)C
InChIInChI=1S/C13H18N2O2/c1-15(2)10-14-12(13(16)17-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/b14-10+
InChIKeyLERRDKPNOROUQK-GXDHUFHOSA-N
MW234.30 g/mol
LogP1.36
Rot. Bonds5

About methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate

methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate (PubChem CID 14977446) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate
PubChem CID14977446
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/N(C)C
InChIInChI=1S/C13H18N2O2/c1-15(2)10-14-12(13(16)17-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/b14-10+
InChIKeyLERRDKPNOROUQK-GXDHUFHOSA-N
XLogP1.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate (CID 14977446) is methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)/N=C/N(C)C.
What is the InChIKey of methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate?
The InChIKey is LERRDKPNOROUQK-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15(2)10-14-12(13(16)17-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/b14-10+.
What are the key properties of methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate?
methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate has a molecular weight of 234.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 14977446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).