4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol

C37H42N2O14 — CID 170851667

IUPAC4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.OCC(O)CO.OCCO
InChIInChI=1S/C13H14N2.C10H10O4.C9H4O5.C3H8O3.C2H6O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;4-1-3(6)2-5;3-1-2-4/h1-8H,9,14-15H2;3-6H,1-2H3;1-3H,(H,10,11);3-6H,1-2H2;3-4H,1-2H2
InChIKeyIZAATHSAEDKWBP-UHFFFAOYSA-N
MW738.74 g/mol
LogP1.70
Rot. Bonds8

About 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol

4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol (PubChem CID 170851667) has the molecular formula C37H42N2O14 and a molecular weight of 738.74 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol
PubChem CID170851667
Molecular FormulaC37H42N2O14
Molecular Weight738.74 g/mol
Exact Mass738.26
IUPAC Name4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol
SMILESCOC(=O)c1ccc(C(=O)OC)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.OCC(O)CO.OCCO
InChIInChI=1S/C13H14N2.C10H10O4.C9H4O5.C3H8O3.C2H6O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;4-1-3(6)2-5;3-1-2-4/h1-8H,9,14-15H2;3-6H,1-2H3;1-3H,(H,10,11);3-6H,1-2H2;3-4H,1-2H2
InChIKeyIZAATHSAEDKWBP-UHFFFAOYSA-N
XLogP1.70
TPSA286.46 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.74
LogP ≤ 51.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol (CID 170851667) is 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol is COC(=O)c1ccc(C(=O)OC)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.OCC(O)CO.OCCO.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol?
The InChIKey is IZAATHSAEDKWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C10H10O4.C9H4O5.C3H8O3.C2H6O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;4-1-3(6)2-5;3-1-2-4/h1-8H,9,14-15H2;3-6H,1-2H3;1-3H,(H,10,11);3-6H,1-2H2;3-4H,1-2H2.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol?
4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol has a molecular weight of 738.74 g/mol, XLogP of 1.70, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol is sourced from PubChem (CID 170851667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).