[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine

C13H16BrNO3 — CID 117499180

IUPAC[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
SMILESCOc1c(Br)cc2c(c1C1(CN)CCC1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-16-11-8(14)5-9-12(18-7-17-9)10(11)13(6-15)3-2-4-13/h5H,2-4,6-7,15H2,1H3
InChIKeyQGXYGCASGKKMAB-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.57
Rot. Bonds3

About [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine

[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine (PubChem CID 117499180) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
PubChem CID117499180
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
SMILESCOc1c(Br)cc2c(c1C1(CN)CCC1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-16-11-8(14)5-9-12(18-7-17-9)10(11)13(6-15)3-2-4-13/h5H,2-4,6-7,15H2,1H3
InChIKeyQGXYGCASGKKMAB-UHFFFAOYSA-N
XLogP2.57
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117462721
[1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117338504
[1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexyl]methanamine
CID 117476076
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
3-[1-(aminomethyl)cyclobutyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117489148
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
[1-(3-bromo-2-methoxy-5,6-dimethylphenyl)cyclopentyl]methanamine
CID 117497539
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
[1-(4-bromo-6-fluoro-2,3-dimethoxyphenyl)cyclopropyl]methanamine
CID 117489270
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
[1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496963
[1-(6-bromo-3-methoxy-2,4-dimethylphenyl)cyclopentyl]methanamine
CID 117497424

Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine (CID 117499180) is [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine is COc1c(Br)cc2c(c1C1(CN)CCC1)OCO2.
What is the InChIKey of [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
The InChIKey is QGXYGCASGKKMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-16-11-8(14)5-9-12(18-7-17-9)10(11)13(6-15)3-2-4-13/h5H,2-4,6-7,15H2,1H3.
What are the key properties of [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine?
[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine has a molecular weight of 314.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine is sourced from PubChem (CID 117499180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).