N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine

C25H54N2O3 — CID 174029809

About N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine

N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine (PubChem CID 174029809) has the molecular formula C25H54N2O3 and a molecular weight of 430.72 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine.

Molecular Properties

• Compound Name: N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine
• PubChem CID: 174029809
• Molecular Formula: C25H54N2O3
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.41
• IUPAC Name: N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine
• SMILES: CC(C)[C@H](C)NCCOCCOC(C)(C)CCC(C)(C)NCCOCCC(C)(C)C
• InChI: InChI=1S/C25H54N2O3/c1-21(2)22(3)26-14-17-29-19-20-30-25(9,10)12-11-24(7,8)27-15-18-28-16-13-23(4,5)6/h21-22,26-27H,11-20H2,1-10H3/t22-/m0/s1
• InChIKey: PKFDIRVMCDTJFA-QFIPXVFZSA-N
• XLogP: 5.03
• TPSA: 51.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine?

The IUPAC name of N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine (CID 174029809) is N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine.

What is the SMILES notation for N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine?

The canonical SMILES for N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine is CC(C)[C@H](C)NCCOCCOC(C)(C)CCC(C)(C)NCCOCCC(C)(C)C.

What is the InChIKey of N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine?

The InChIKey is PKFDIRVMCDTJFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H54N2O3/c1-21(2)22(3)26-14-17-29-19-20-30-25(9,10)12-11-24(7,8)27-15-18-28-16-13-23(4,5)6/h21-22,26-27H,11-20H2,1-10H3/t22-/m0/s1.

What are the key properties of N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine?

N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine has a molecular weight of 430.72 g/mol, XLogP of 5.03, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,3-dimethylbutoxy)ethyl]-2,5-dimethyl-5-[2-[2-[[(2S)-3-methylbutan-2-yl]amino]ethoxy]ethoxy]hexan-2-amine is sourced from PubChem (CID 174029809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).