7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid

C24H24N2O5 — CID 174539418

IUPAC7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid
SMILESCNC1Cc2cccc(-c3cccc(CN)c3)c2O1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N2O.C8H6O4/c1-18-15-9-13-6-3-7-14(16(13)19-15)12-5-2-4-11(8-12)10-17;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-8,15,18H,9-10,17H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyIRYMZUWXWHZYOW-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.38
Rot. Bonds5

About 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid

7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid (PubChem CID 174539418) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid
PubChem CID174539418
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid
SMILESCNC1Cc2cccc(-c3cccc(CN)c3)c2O1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N2O.C8H6O4/c1-18-15-9-13-6-3-7-14(16(13)19-15)12-5-2-4-11(8-12)10-17;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-8,15,18H,9-10,17H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyIRYMZUWXWHZYOW-UHFFFAOYSA-N
XLogP3.38
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid?
The IUPAC name of 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid (CID 174539418) is 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid?
The canonical SMILES for 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid is CNC1Cc2cccc(-c3cccc(CN)c3)c2O1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid?
The InChIKey is IRYMZUWXWHZYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.C8H6O4/c1-18-15-9-13-6-3-7-14(16(13)19-15)12-5-2-4-11(8-12)10-17;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-8,15,18H,9-10,17H2,1H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid?
7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174539418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).