N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine

C₁₅H₂₅N₃ — CID 117015745

About N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine

N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine (PubChem CID 117015745) has the molecular formula C₁₅H₂₅N₃ and a molecular weight of 247.39 g/mol. Its IUPAC name is N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine
• PubChem CID: 117015745
• Molecular Formula: C₁₅H₂₅N₃
• Molecular Weight: 247.39 g/mol
• Exact Mass: 247.20
• IUPAC Name: N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine
• SMILES: CN(C)CCCN1CCCCNc2ccccc21
• InChI: InChI=1S/C15H25N3/c1-17(2)11-7-13-18-12-6-5-10-16-14-8-3-4-9-15(14)18/h3-4,8-9,16H,5-7,10-13H2,1-2H3
• InChIKey: ATXCFVZZEHLBGY-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.39
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine?

The IUPAC name of N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine (CID 117015745) is N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine.

What is the SMILES notation for N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine?

The canonical SMILES for N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine is CN(C)CCCN1CCCCNc2ccccc21.

What is the InChIKey of N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine?

The InChIKey is ATXCFVZZEHLBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-17(2)11-7-13-18-12-6-5-10-16-14-8-3-4-9-15(14)18/h3-4,8-9,16H,5-7,10-13H2,1-2H3.

What are the key properties of N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine?

N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine has a molecular weight of 247.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine is sourced from PubChem (CID 117015745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117015745 — identifiers, structure, computed properties (public domain)

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