[3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate

C64H60N6O8 — CID 157253521

IUPAC[3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate
SMILESNCc1cccc(CN)c1.O.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cccc(CN2C(=O)c3ccccc3C2=O)c1.[H][H].c1cc(CN2Cc3ccccc3C2)cc(CN2Cc3ccccc3C2)c1
InChIInChI=1S/C24H16N2O4.C24H24N2.C8H12N2.C8H4O3.H2O.H2/c27-21-17-8-1-2-9-18(17)22(28)25(21)13-15-6-5-7-16(12-15)14-26-23(29)19-10-3-4-11-20(19)24(26)30;1-2-9-22-16-25(15-21(22)8-1)13-19-6-5-7-20(12-19)14-26-17-23-10-3-4-11-24(23)18-26;9-5-7-2-1-3-8(4-7)6-10;9-7-5-3-1-2-4-6(5)8(10)11-7;;/h1-12H,13-14H2;1-12H,13-18H2;1-4H,5-6,9-10H2;1-4H;1H2;1H
InChIKeyJLPXJNSUOQUBTM-UHFFFAOYSA-N
MW1041.22 g/mol
LogP9.02
Rot. Bonds10

About [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate

[3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate (PubChem CID 157253521) has the molecular formula C64H60N6O8 and a molecular weight of 1041.22 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate
PubChem CID157253521
Molecular FormulaC64H60N6O8
Molecular Weight1041.22 g/mol
Exact Mass1040.45
IUPAC Name[3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate
SMILESNCc1cccc(CN)c1.O.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cccc(CN2C(=O)c3ccccc3C2=O)c1.[H][H].c1cc(CN2Cc3ccccc3C2)cc(CN2Cc3ccccc3C2)c1
InChIInChI=1S/C24H16N2O4.C24H24N2.C8H12N2.C8H4O3.H2O.H2/c27-21-17-8-1-2-9-18(17)22(28)25(21)13-15-6-5-7-16(12-15)14-26-23(29)19-10-3-4-11-20(19)24(26)30;1-2-9-22-16-25(15-21(22)8-1)13-19-6-5-7-20(12-19)14-26-17-23-10-3-4-11-24(23)18-26;9-5-7-2-1-3-8(4-7)6-10;9-7-5-3-1-2-4-6(5)8(10)11-7;;/h1-12H,13-14H2;1-12H,13-18H2;1-4H,5-6,9-10H2;1-4H;1H2;1H
InChIKeyJLPXJNSUOQUBTM-UHFFFAOYSA-N
XLogP9.02
TPSA208.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.22
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate?
The IUPAC name of [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate (CID 157253521) is [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate.
What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate?
The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate is NCc1cccc(CN)c1.O.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cccc(CN2C(=O)c3ccccc3C2=O)c1.[H][H].c1cc(CN2Cc3ccccc3C2)cc(CN2Cc3ccccc3C2)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate?
The InChIKey is JLPXJNSUOQUBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4.C24H24N2.C8H12N2.C8H4O3.H2O.H2/c27-21-17-8-1-2-9-18(17)22(28)25(21)13-15-6-5-7-16(12-15)14-26-23(29)19-10-3-4-11-20(19)24(26)30;1-2-9-22-16-25(15-21(22)8-1)13-19-6-5-7-20(12-19)14-26-17-23-10-3-4-11-24(23)18-26;9-5-7-2-1-3-8(4-7)6-10;9-7-5-3-1-2-4-6(5)8(10)11-7;;/h1-12H,13-14H2;1-12H,13-18H2;1-4H,5-6,9-10H2;1-4H;1H2;1H.
What are the key properties of [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate?
[3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate has a molecular weight of 1041.22 g/mol, XLogP of 9.02, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]methanamine;2-benzofuran-1,3-dione;2-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-1,3-dihydroisoindole;2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione;molecular hydrogen;hydrate is sourced from PubChem (CID 157253521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).