Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine

C₁₈H₃₆N₂O — CID 156866585

About Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine

Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 156866585) has the molecular formula C₁₈H₃₆N₂O and a molecular weight of 296.50 g/mol. Its IUPAC name is ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
• PubChem CID: 156866585
• Molecular Formula: C₁₈H₃₆N₂O
• Molecular Weight: 296.50 g/mol
• Exact Mass: 296.28
• IUPAC Name: ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine
• SMILES: CC.CCC1=CC=C(N(C)CCN(C)CCCOC)CC1
• InChI: InChI=1S/C16H30N2O.C2H6/c1-5-15-7-9-16(10-8-15)18(3)13-12-17(2)11-6-14-19-4;1-2/h7,9H,5-6,8,10-14H2,1-4H3;1-2H3
• InChIKey: WAXZCNVMTNIGIE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
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 Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?

The IUPAC name of Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine (CID 156866585) is ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?

The canonical SMILES for Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine is CC.CCC1=CC=C(N(C)CCN(C)CCCOC)CC1.

What is the InChIKey of Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?

The InChIKey is WAXZCNVMTNIGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O.C2H6/c1-5-15-7-9-16(10-8-15)18(3)13-12-17(2)11-6-14-19-4;1-2/h7,9H,5-6,8,10-14H2,1-4H3;1-2H3.

What are the key properties of Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine?

Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 296.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;N'-(4-ethylcyclohexa-1,3-dien-1-yl)-N-(3-methoxypropyl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 156866585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156866585 — identifiers, structure, computed properties (public domain)

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