dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate

C15H22N2O5 — CID 154660277

IUPACdimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(NCCc1ccc(N)cc1)OC
InChIInChI=1S/C15H22N2O5/c1-20-13(12(14(18)21-2)15(19)22-3)17-9-8-10-4-6-11(16)7-5-10/h4-7,12-13,17H,8-9,16H2,1-3H3
InChIKeyZIXMMRMGJUCBSE-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.34
Rot. Bonds8

About dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate

dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate (PubChem CID 154660277) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate
PubChem CID154660277
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namedimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(NCCc1ccc(N)cc1)OC
InChIInChI=1S/C15H22N2O5/c1-20-13(12(14(18)21-2)15(19)22-3)17-9-8-10-4-6-11(16)7-5-10/h4-7,12-13,17H,8-9,16H2,1-3H3
InChIKeyZIXMMRMGJUCBSE-UHFFFAOYSA-N
XLogP0.34
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[2-(4-aminophenyl)ethyliminomethyl]propanedioate
CID 154660279
4-[2-(methoxyamino)ethyl]aniline
CID 143701980
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
1-(4-aminophenyl)-2-[2-(4-fluorophenyl)ethylamino]propan-1-one
CID 82258109
N-[2-(4-aminophenyl)ethyl]-2-oxopropanamide
CID 110478416
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
CID 23389090
CID 23389090
3-(4-aminophenyl)-N-(2-methoxypropyl)propanamide
CID 102694281
methyl 2-(2-pyridin-4-ylethylamino)propanoate
CID 61499767
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
3-[(4-aminophenyl)methyl-(1-methoxy-1-oxopropan-2-yl)amino]-3-oxopropanoic acid
CID 70484235

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate?
The IUPAC name of dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate (CID 154660277) is dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate?
The canonical SMILES for dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate is COC(=O)C(C(=O)OC)C(NCCc1ccc(N)cc1)OC.
What is the InChIKey of dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate?
The InChIKey is ZIXMMRMGJUCBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-20-13(12(14(18)21-2)15(19)22-3)17-9-8-10-4-6-11(16)7-5-10/h4-7,12-13,17H,8-9,16H2,1-3H3.
What are the key properties of dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate?
dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate has a molecular weight of 310.35 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(4-aminophenyl)ethylamino]-methoxymethyl]propanedioate is sourced from PubChem (CID 154660277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).