N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine

C₁₂H₂₀N₂O — CID 134976057

About N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine

N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine (PubChem CID 134976057) has the molecular formula C₁₂H₂₀N₂O and a molecular weight of 208.31 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine
• PubChem CID: 134976057
• Molecular Formula: C₁₂H₂₀N₂O
• Molecular Weight: 208.31 g/mol
• Exact Mass: 208.16
• IUPAC Name: N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine
• SMILES: COCC1CCCN1NC1=CCCC=C1
• InChI: InChI=1S/C12H20N2O/c1-15-10-12-8-5-9-14(12)13-11-6-3-2-4-7-11/h3,6-7,12-13H,2,4-5,8-10H2,1H3
• InChIKey: GOJBWEWLFOYKKI-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.31
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine?

The IUPAC name of N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine (CID 134976057) is N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine.

What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine?

The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine is COCC1CCCN1NC1=CCCC=C1.

What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine?

The InChIKey is GOJBWEWLFOYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-15-10-12-8-5-9-14(12)13-11-6-3-2-4-7-11/h3,6-7,12-13H,2,4-5,8-10H2,1H3.

What are the key properties of N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine?

N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine has a molecular weight of 208.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-1-yl-2-(methoxymethyl)pyrrolidin-1-amine is sourced from PubChem (CID 134976057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134976057 — identifiers, structure, computed properties (public domain)

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