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

C₁₃H₂₂N₂O — CID 15968905

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

(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine (PubChem CID 15968905) has the molecular formula C₁₃H₂₂N₂O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine.

Molecular Properties

• Compound Name: (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine
• PubChem CID: 15968905
• Molecular Formula: C₁₃H₂₂N₂O
• Molecular Weight: 222.33 g/mol
• Exact Mass: 222.17
• IUPAC Name: (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine
• SMILES: COC[C@@H]1CCCN1NC1=CCCC(C)=C1
• InChI: InChI=1S/C13H22N2O/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2/h6,9,13-14H,3-5,7-8,10H2,1-2H3/t13-/m0/s1
• InChIKey: JYGLSGOTVNUTSE-ZDUSSCGKSA-N
• XLogP: 2.23
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.33
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine (CID 15968905) is (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine.

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

The canonical SMILES for (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine is COC[C@@H]1CCCN1NC1=CCCC(C)=C1.

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

The InChIKey is JYGLSGOTVNUTSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2/h6,9,13-14H,3-5,7-8,10H2,1-2H3/t13-/m0/s1.

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

(2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine has a molecular weight of 222.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methoxymethyl)-N-(5-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-amine is sourced from PubChem (CID 15968905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15968905 — identifiers, structure, computed properties (public domain)

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