1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine

C25H24N6 — CID 123924626

IUPAC1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine
SMILESCC(N)c1nc2c(ccc3cc(-c4ccc5c(c4)CCc4[nH]c(CN)nc4-5)ccc32)[nH]1
InChIInChI=1S/C25H24N6/c1-13(27)25-29-21-9-5-17-11-15(3-7-19(17)24(21)31-25)14-2-6-18-16(10-14)4-8-20-23(18)30-22(12-26)28-20/h2-3,5-7,9-11,13H,4,8,12,26-27H2,1H3,(H,28,30)(H,29,31)
InChIKeyAXBZMINTKMAODP-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.35
Rot. Bonds3

About 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine

1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine (PubChem CID 123924626) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine
PubChem CID123924626
Molecular FormulaC25H24N6
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine
SMILESCC(N)c1nc2c(ccc3cc(-c4ccc5c(c4)CCc4[nH]c(CN)nc4-5)ccc32)[nH]1
InChIInChI=1S/C25H24N6/c1-13(27)25-29-21-9-5-17-11-15(3-7-19(17)24(21)31-25)14-2-6-18-16(10-14)4-8-20-23(18)30-22(12-26)28-20/h2-3,5-7,9-11,13H,4,8,12,26-27H2,1H3,(H,28,30)(H,29,31)
InChIKeyAXBZMINTKMAODP-UHFFFAOYSA-N
XLogP4.35
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine?
The IUPAC name of 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine (CID 123924626) is 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine.
What is the SMILES notation for 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine?
The canonical SMILES for 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine is CC(N)c1nc2c(ccc3cc(-c4ccc5c(c4)CCc4[nH]c(CN)nc4-5)ccc32)[nH]1.
What is the InChIKey of 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine?
The InChIKey is AXBZMINTKMAODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6/c1-13(27)25-29-21-9-5-17-11-15(3-7-19(17)24(21)31-25)14-2-6-18-16(10-14)4-8-20-23(18)30-22(12-26)28-20/h2-3,5-7,9-11,13H,4,8,12,26-27H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine?
1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine has a molecular weight of 408.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(aminomethyl)-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]ethanamine is sourced from PubChem (CID 123924626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).