[3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine

C14H21NO2 — CID 64906687

IUPAC[3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine
SMILESCOC1(OC)CC(CN)(c2cccc(C)c2)C1
InChIInChI=1S/C14H21NO2/c1-11-5-4-6-12(7-11)13(10-15)8-14(9-13,16-2)17-3/h4-7H,8-10,15H2,1-3H3
InChIKeyWZIZKNHALBJPLY-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.97
Rot. Bonds4

About [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine

[3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine (PubChem CID 64906687) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine
PubChem CID64906687
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine
SMILESCOC1(OC)CC(CN)(c2cccc(C)c2)C1
InChIInChI=1S/C14H21NO2/c1-11-5-4-6-12(7-11)13(10-15)8-14(9-13,16-2)17-3/h4-7H,8-10,15H2,1-3H3
InChIKeyWZIZKNHALBJPLY-UHFFFAOYSA-N
XLogP1.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine?
The IUPAC name of [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine (CID 64906687) is [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine.
What is the SMILES notation for [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine?
The canonical SMILES for [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine is COC1(OC)CC(CN)(c2cccc(C)c2)C1.
What is the InChIKey of [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine?
The InChIKey is WZIZKNHALBJPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-5-4-6-12(7-11)13(10-15)8-14(9-13,16-2)17-3/h4-7H,8-10,15H2,1-3H3.
What are the key properties of [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine?
[3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine has a molecular weight of 235.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethoxy-1-(3-methylphenyl)cyclobutyl]methanamine is sourced from PubChem (CID 64906687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).