N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine

C₁₅H₂₇N₃ — CID 28577551

About N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine

N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine (PubChem CID 28577551) has the molecular formula C₁₅H₂₇N₃ and a molecular weight of 249.40 g/mol. Its IUPAC name is N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
• PubChem CID: 28577551
• Molecular Formula: C₁₅H₂₇N₃
• Molecular Weight: 249.40 g/mol
• Exact Mass: 249.22
• IUPAC Name: N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
• SMILES: CN(C)CCNCCCN(C)Cc1ccccc1
• InChI: InChI=1S/C15H27N3/c1-17(2)13-11-16-10-7-12-18(3)14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3
• InChIKey: ICCNOMGCMQWUKH-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	249.40
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
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 N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine?

The IUPAC name of N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine (CID 28577551) is N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine.

What is the SMILES notation for N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine?

The canonical SMILES for N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine is CN(C)CCNCCCN(C)Cc1ccccc1.

What is the InChIKey of N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine?

The InChIKey is ICCNOMGCMQWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-17(2)13-11-16-10-7-12-18(3)14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3.

What are the key properties of N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine?

N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine has a molecular weight of 249.40 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 28577551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 28577551 — identifiers, structure, computed properties (public domain)

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