N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine

C₁₄H₁₈INO₂ — CID 170958609

About N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine

N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 170958609) has the molecular formula C₁₄H₁₈INO₂ and a molecular weight of 359.21 g/mol. Its IUPAC name is N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

• Compound Name: N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine
• PubChem CID: 170958609
• Molecular Formula: C₁₄H₁₈INO₂
• Molecular Weight: 359.21 g/mol
• Exact Mass: 359.04
• IUPAC Name: N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine
• SMILES: COC1CC(C2COc3ccccc3C2NI)C1
• InChI: InChI=1S/C14H18INO2/c1-17-10-6-9(7-10)12-8-18-13-5-3-2-4-11(13)14(12)16-15/h2-5,9-10,12,14,16H,6-8H2,1H3
• InChIKey: FOGUABIYPSUIFC-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.21
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?

The IUPAC name of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine (CID 170958609) is N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine.

What is the SMILES notation for N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?

The canonical SMILES for N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine is COC1CC(C2COc3ccccc3C2NI)C1.

What is the InChIKey of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?

The InChIKey is FOGUABIYPSUIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-17-10-6-9(7-10)12-8-18-13-5-3-2-4-11(13)14(12)16-15/h2-5,9-10,12,14,16H,6-8H2,1H3.

What are the key properties of N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine?

N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 359.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-iodo-3-(3-methoxycyclobutyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 170958609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170958609 — identifiers, structure, computed properties (public domain)

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