N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline

C₁₇H₂₅N₃O — CID 134799440

About N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline

N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline (PubChem CID 134799440) has the molecular formula C₁₇H₂₅N₃O and a molecular weight of 287.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline
• PubChem CID: 134799440
• Molecular Formula: C₁₇H₂₅N₃O
• Molecular Weight: 287.41 g/mol
• Exact Mass: 287.20
• IUPAC Name: N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline
• SMILES: CC1=NOC2(CCN(Cc3ccc(N(C)C)cc3)CC2)C1
• InChI: InChI=1S/C17H25N3O/c1-14-12-17(21-18-14)8-10-20(11-9-17)13-15-4-6-16(7-5-15)19(2)3/h4-7H,8-13H2,1-3H3
• InChIKey: JFUPGFIGSIRXQH-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 28.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.41
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?

The IUPAC name of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline (CID 134799440) is N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?

The canonical SMILES for N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline is CC1=NOC2(CCN(Cc3ccc(N(C)C)cc3)CC2)C1.

What is the InChIKey of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?

The InChIKey is JFUPGFIGSIRXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14-12-17(21-18-14)8-10-20(11-9-17)13-15-4-6-16(7-5-15)19(2)3/h4-7H,8-13H2,1-3H3.

What are the key properties of N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline?

N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline has a molecular weight of 287.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(3-methyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)methyl]aniline is sourced from PubChem (CID 134799440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134799440 — identifiers, structure, computed properties (public domain)

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