(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine

C₂₀H₃₅ClN₂ — CID 58457820

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine (PubChem CID 58457820) has the molecular formula C₂₀H₃₅ClN₂ and a molecular weight of 338.97 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
• PubChem CID: 58457820
• Molecular Formula: C₂₀H₃₅ClN₂
• Molecular Weight: 338.97 g/mol
• Exact Mass: 338.25
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
• SMILES: CCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
• InChI: InChI=1S/C20H35ClN2/c1-6-22-19(15(2)3)13-23-12-11-18(20(4,5)14-23)16-7-9-17(21)10-8-16/h7,9,15,18-19,22H,6,8,10-14H2,1-5H3/t18?,19-/m0/s1
• InChIKey: ZZYBBQBWDANDPA-GGYWPGCISA-N
• XLogP: 4.81
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.97
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine (CID 58457820) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine is CCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?

The InChIKey is ZZYBBQBWDANDPA-GGYWPGCISA-N. The full InChI is InChI=1S/C20H35ClN2/c1-6-22-19(15(2)3)13-23-12-11-18(20(4,5)14-23)16-7-9-17(21)10-8-16/h7,9,15,18-19,22H,6,8,10-14H2,1-5H3/t18?,19-/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine has a molecular weight of 338.97 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 58457820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58457820 — identifiers, structure, computed properties (public domain)

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