N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

C25H27N5O — CID 141182293

About N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 141182293) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 141182293
• Molecular Formula: C25H27N5O
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.22
• IUPAC Name: N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: COc1cccc(N(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c1CN
• InChI: InChI=1S/C25H27N5O/c1-31-23-13-5-11-21(18(23)15-26)30(16-24-28-19-9-2-3-10-20(19)29-24)22-12-4-7-17-8-6-14-27-25(17)22/h2-3,5-6,8-11,13-14,22H,4,7,12,15-16,26H2,1H3,(H,28,29)
• InChIKey: HGHMBMXKHZAURO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 141182293) is N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is COc1cccc(N(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c1CN.

What is the InChIKey of N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is HGHMBMXKHZAURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-31-23-13-5-11-21(18(23)15-26)30(16-24-28-19-9-2-3-10-20(19)29-24)22-12-4-7-17-8-6-14-27-25(17)22/h2-3,5-6,8-11,13-14,22H,4,7,12,15-16,26H2,1H3,(H,28,29).

What are the key properties of N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?

N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 413.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(aminomethyl)-3-methoxyphenyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 141182293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).