3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine

C20H23Cl2N3O — CID 66529083

About 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 66529083) has the molecular formula C20H23Cl2N3O and a molecular weight of 392.33 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
• PubChem CID: 66529083
• Molecular Formula: C20H23Cl2N3O
• Molecular Weight: 392.33 g/mol
• Exact Mass: 391.12
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
• SMILES: CC(C)Oc1c(Cl)cc(CNCCCc2nc3ccccc3[nH]2)cc1Cl
• InChI: InChI=1S/C20H23Cl2N3O/c1-13(2)26-20-15(21)10-14(11-16(20)22)12-23-9-5-8-19-24-17-6-3-4-7-18(17)25-19/h3-4,6-7,10-11,13,23H,5,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: WIODHICKTSYENV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.33
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 66529083) is 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine is CC(C)Oc1c(Cl)cc(CNCCCc2nc3ccccc3[nH]2)cc1Cl.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine?

The InChIKey is WIODHICKTSYENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c1-13(2)26-20-15(21)10-14(11-16(20)22)12-23-9-5-8-19-24-17-6-3-4-7-18(17)25-19/h3-4,6-7,10-11,13,23H,5,8-9,12H2,1-2H3,(H,24,25).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 392.33 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66529083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).