dimethyl 2-(2-aminoanilino)pentanedioate

C13H18N2O4 — CID 10061442

IUPACdimethyl 2-(2-aminoanilino)pentanedioate
SMILESCOC(=O)CCC(Nc1ccccc1N)C(=O)OC
InChIInChI=1S/C13H18N2O4/c1-18-12(16)8-7-11(13(17)19-2)15-10-6-4-3-5-9(10)14/h3-6,11,15H,7-8,14H2,1-2H3
InChIKeyCVNSGUKXMMEPSU-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.18
Rot. Bonds6

About dimethyl 2-(2-aminoanilino)pentanedioate

dimethyl 2-(2-aminoanilino)pentanedioate (PubChem CID 10061442) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is dimethyl 2-(2-aminoanilino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-aminoanilino)pentanedioate
PubChem CID10061442
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namedimethyl 2-(2-aminoanilino)pentanedioate
SMILESCOC(=O)CCC(Nc1ccccc1N)C(=O)OC
InChIInChI=1S/C13H18N2O4/c1-18-12(16)8-7-11(13(17)19-2)15-10-6-4-3-5-9(10)14/h3-6,11,15H,7-8,14H2,1-2H3
InChIKeyCVNSGUKXMMEPSU-UHFFFAOYSA-N
XLogP1.18
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(phenoxymethylamino)pentanedioate
CID 70841447
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
dimethyl (2S)-2-[[13-(2-aminoanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]pentanedioate
CID 166588006
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
methyl 2-(2-methylanilino)nonanoate
CID 63523567
methyl 3-[3-(2-aminoanilino)-3-oxopropyl]sulfonylpropanoate
CID 43618100
(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid
CID 87372458
dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane
CID 143020846
methyl 3-hydroxy-2-(2-methoxyanilino)propanoate
CID 104711246
methyl 2-[(2-aminophenyl)sulfamoyl]acetate
CID 14002853
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-aminoanilino)pentanedioate?
The IUPAC name of dimethyl 2-(2-aminoanilino)pentanedioate (CID 10061442) is dimethyl 2-(2-aminoanilino)pentanedioate.
What is the SMILES notation for dimethyl 2-(2-aminoanilino)pentanedioate?
The canonical SMILES for dimethyl 2-(2-aminoanilino)pentanedioate is COC(=O)CCC(Nc1ccccc1N)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-aminoanilino)pentanedioate?
The InChIKey is CVNSGUKXMMEPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-12(16)8-7-11(13(17)19-2)15-10-6-4-3-5-9(10)14/h3-6,11,15H,7-8,14H2,1-2H3.
What are the key properties of dimethyl 2-(2-aminoanilino)pentanedioate?
dimethyl 2-(2-aminoanilino)pentanedioate has a molecular weight of 266.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-aminoanilino)pentanedioate is sourced from PubChem (CID 10061442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).