4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine

C₂₁H₂₉N₃O — CID 158882212

About 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine

4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine (PubChem CID 158882212) has the molecular formula C₂₁H₂₉N₃O and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine
• PubChem CID: 158882212
• Molecular Formula: C₂₁H₂₉N₃O
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.23
• IUPAC Name: 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine
• SMILES: Cc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCc2ccccn2)c1
• InChI: InChI=1S/C21H29N3O/c1-16-13-19(24-21(22)14-16)15-17-7-6-10-20(17)25-12-5-3-9-18-8-2-4-11-23-18/h2,4,8,11,13-14,17,20H,3,5-7,9-10,12,15H2,1H3,(H2,22,24)/t17-,20-/m0/s1
• InChIKey: DBLIYYVAQCMASN-PXNSSMCTSA-N
• XLogP: 4.12
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.48
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?

The IUPAC name of 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine (CID 158882212) is 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine.

What is the SMILES notation for 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?

The canonical SMILES for 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CCC[C@@H]2OCCCCc2ccccn2)c1.

What is the InChIKey of 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?

The InChIKey is DBLIYYVAQCMASN-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H29N3O/c1-16-13-19(24-21(22)14-16)15-17-7-6-10-20(17)25-12-5-3-9-18-8-2-4-11-23-18/h2,4,8,11,13-14,17,20H,3,5-7,9-10,12,15H2,1H3,(H2,22,24)/t17-,20-/m0/s1.

What are the key properties of 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine?

4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine has a molecular weight of 339.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[[(1S,2S)-2-(4-pyridin-2-ylbutoxy)cyclopentyl]methyl]pyridin-2-amine is sourced from PubChem (CID 158882212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158882212 — identifiers, structure, computed properties (public domain)

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