dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate

C14H18N2O4 — CID 154660279

IUPACdimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate
SMILESCOC(=O)C(/C=N/CCc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C14H18N2O4/c1-19-13(17)12(14(18)20-2)9-16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3/b16-9+
InChIKeyBCISRDGKAKGWHK-CXUHLZMHSA-N
MW278.31 g/mol
LogP0.84
Rot. Bonds6

About dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate

dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate (PubChem CID 154660279) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate
PubChem CID154660279
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namedimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate
SMILESCOC(=O)C(/C=N/CCc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C14H18N2O4/c1-19-13(17)12(14(18)20-2)9-16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3/b16-9+
InChIKeyBCISRDGKAKGWHK-CXUHLZMHSA-N
XLogP0.84
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate
CID 154660277
3-[3-(4-aminophenyl)propanoylamino]-2-methoxypropanoic acid
CID 106108939
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
CID 141068756
3-(4-aminophenyl)-N-(2-methoxypropyl)propanamide
CID 102694281
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl 2-(4-aminophenyl)propanoate
CID 3016109
4-[2-(methoxyamino)ethyl]aniline
CID 143701980
N-[2-(4-aminophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119549524
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate (CID 154660279) is dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate is COC(=O)C(/C=N/CCc1ccc(N)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate?
The InChIKey is BCISRDGKAKGWHK-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-19-13(17)12(14(18)20-2)9-16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3/b16-9+.
What are the key properties of dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate?
dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate has a molecular weight of 278.31 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate is sourced from PubChem (CID 154660279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).