3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine

C₁₇H₃₀N₂O — CID 80738961

About 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine

3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine (PubChem CID 80738961) has the molecular formula C₁₇H₃₀N₂O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
• PubChem CID: 80738961
• Molecular Formula: C₁₇H₃₀N₂O
• Molecular Weight: 278.44 g/mol
• Exact Mass: 278.24
• IUPAC Name: 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine
• SMILES: CCCCN(c1cc(N)cc(OCCC)c1)C(C)CC
• InChI: InChI=1S/C17H30N2O/c1-5-8-9-19(14(4)7-3)16-11-15(18)12-17(13-16)20-10-6-2/h11-14H,5-10,18H2,1-4H3
• InChIKey: NCAIMNUHZMYJRO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.44
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?

The IUPAC name of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine (CID 80738961) is 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine.

What is the SMILES notation for 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?

The canonical SMILES for 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine is CCCCN(c1cc(N)cc(OCCC)c1)C(C)CC.

What is the InChIKey of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?

The InChIKey is NCAIMNUHZMYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-5-8-9-19(14(4)7-3)16-11-15(18)12-17(13-16)20-10-6-2/h11-14H,5-10,18H2,1-4H3.

What are the key properties of 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine?

3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine has a molecular weight of 278.44 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-butan-2-yl-3-N-butyl-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80738961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 80738961 — identifiers, structure, computed properties (public domain)

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