(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine

C₁₂H₂₁NO — CID 143300287

About (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine

(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine (PubChem CID 143300287) has the molecular formula C₁₂H₂₁NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine.

Molecular Properties

• Compound Name: (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
• PubChem CID: 143300287
• Molecular Formula: C₁₂H₂₁NO
• Molecular Weight: 195.31 g/mol
• Exact Mass: 195.16
• IUPAC Name: (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
• SMILES: CNCC[C@@H](C)C1=CC=C(OC)CC1
• InChI: InChI=1S/C12H21NO/c1-10(8-9-13-2)11-4-6-12(14-3)7-5-11/h4,6,10,13H,5,7-9H2,1-3H3/t10-/m1/s1
• InChIKey: NJFOXXGHSKNCKH-SNVBAGLBSA-N
• XLogP: 2.48
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.31
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?

The IUPAC name of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine (CID 143300287) is (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine.

What is the SMILES notation for (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?

The canonical SMILES for (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine is CNCC[C@@H](C)C1=CC=C(OC)CC1.

What is the InChIKey of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?

The InChIKey is NJFOXXGHSKNCKH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(8-9-13-2)11-4-6-12(14-3)7-5-11/h4,6,10,13H,5,7-9H2,1-3H3/t10-/m1/s1.

What are the key properties of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine?

(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 143300287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143300287 — identifiers, structure, computed properties (public domain)

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