1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine

C14H20N2O2 — CID 116943952

IUPAC1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine
SMILESCNCC1(C(N)c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C14H20N2O2/c1-16-8-14(5-2-6-14)13(15)10-3-4-11-12(7-10)18-9-17-11/h3-4,7,13,16H,2,5-6,8-9,15H2,1H3
InChIKeyLHQUFXQELGISBI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.80
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine

1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine (PubChem CID 116943952) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine
PubChem CID116943952
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine
SMILESCNCC1(C(N)c2ccc3c(c2)OCO3)CCC1
InChIInChI=1S/C14H20N2O2/c1-16-8-14(5-2-6-14)13(15)10-3-4-11-12(7-10)18-9-17-11/h3-4,7,13,16H,2,5-6,8-9,15H2,1H3
InChIKeyLHQUFXQELGISBI-UHFFFAOYSA-N
XLogP1.80
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[amino(1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116944302
[1-(aminomethyl)cyclobutyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135284
1-[1-(1,3-benzodioxol-5-ylmethyl)cyclobutyl]-N-methylmethanamine
CID 116929385
[1-(aminomethyl)cyclohexyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135921
1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116945872
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948054
(4-ethoxyphenyl)-[1-(methylaminomethyl)cyclopropyl]methanamine
CID 116943533
[1-(methylaminomethyl)cyclopropyl]-(4-phenylphenyl)methanamine
CID 116943537
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine?
The IUPAC name of 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine (CID 116943952) is 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine?
The canonical SMILES for 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine is CNCC1(C(N)c2ccc3c(c2)OCO3)CCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine?
The InChIKey is LHQUFXQELGISBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16-8-14(5-2-6-14)13(15)10-3-4-11-12(7-10)18-9-17-11/h3-4,7,13,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine?
1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine has a molecular weight of 248.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[1-(methylaminomethyl)cyclobutyl]methanamine is sourced from PubChem (CID 116943952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).