N'-heptan-3-ylethane-1,2-diamine

C₉H₂₂N₂ — CID 63945337

About N'-heptan-3-ylethane-1,2-diamine

N'-heptan-3-ylethane-1,2-diamine (PubChem CID 63945337) has the molecular formula C₉H₂₂N₂ and a molecular weight of 158.29 g/mol. Its IUPAC name is N'-heptan-3-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-heptan-3-ylethane-1,2-diamine
• PubChem CID: 63945337
• Molecular Formula: C₉H₂₂N₂
• Molecular Weight: 158.29 g/mol
• Exact Mass: 158.18
• IUPAC Name: N'-heptan-3-ylethane-1,2-diamine
• SMILES: CCCCC(CC)NCCN
• InChI: InChI=1S/C9H22N2/c1-3-5-6-9(4-2)11-8-7-10/h9,11H,3-8,10H2,1-2H3
• InChIKey: UBVPOQIZXWOGFE-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	158.29
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N'-heptan-3-ylethane-1,2-diamine?

The IUPAC name of N'-heptan-3-ylethane-1,2-diamine (CID 63945337) is N'-heptan-3-ylethane-1,2-diamine.

What is the SMILES notation for N'-heptan-3-ylethane-1,2-diamine?

The canonical SMILES for N'-heptan-3-ylethane-1,2-diamine is CCCCC(CC)NCCN.

What is the InChIKey of N'-heptan-3-ylethane-1,2-diamine?

The InChIKey is UBVPOQIZXWOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2/c1-3-5-6-9(4-2)11-8-7-10/h9,11H,3-8,10H2,1-2H3.

What are the key properties of N'-heptan-3-ylethane-1,2-diamine?

N'-heptan-3-ylethane-1,2-diamine has a molecular weight of 158.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-heptan-3-ylethane-1,2-diamine is sourced from PubChem (CID 63945337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63945337 — identifiers, structure, computed properties (public domain)

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