1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine

C12H15NO3 — CID 117315660

IUPAC1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine
SMILESCOc1c(C2(N)CCC2)ccc2c1OCO2
InChIInChI=1S/C12H15NO3/c1-14-10-8(12(13)5-2-6-12)3-4-9-11(10)16-7-15-9/h3-4H,2,5-7,13H2,1H3
InChIKeyWZGDKRBMGQSTBA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.76
Rot. Bonds2

About 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine

1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine (PubChem CID 117315660) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine
PubChem CID117315660
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine
SMILESCOc1c(C2(N)CCC2)ccc2c1OCO2
InChIInChI=1S/C12H15NO3/c1-14-10-8(12(13)5-2-6-12)3-4-9-11(10)16-7-15-9/h3-4H,2,5-7,13H2,1H3
InChIKeyWZGDKRBMGQSTBA-UHFFFAOYSA-N
XLogP1.76
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117412878
1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117387400
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
1-[2,3-dimethoxy-4-(methoxymethyl)phenyl]cyclobutan-1-amine
CID 117381454
1-(2,4-dimethoxy-3-methylphenyl)cyclobutan-1-amine
CID 117316614
1-(2,3,4-trimethoxyphenyl)cyclopentan-1-amine
CID 117381460
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
6-(1-aminocyclobutyl)-2-methoxy-3-methylphenol
CID 117296195
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
1-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]cyclopentan-1-amine
CID 117376205
3-(1-aminocyclobutyl)-6-chloro-2-methoxyphenol
CID 117327822
1-(2-methoxy-3,4-dimethylphenyl)cycloheptan-1-amine
CID 103432757

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine?
The IUPAC name of 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine (CID 117315660) is 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine.
What is the SMILES notation for 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine?
The canonical SMILES for 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine is COc1c(C2(N)CCC2)ccc2c1OCO2.
What is the InChIKey of 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine?
The InChIKey is WZGDKRBMGQSTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-14-10-8(12(13)5-2-6-12)3-4-9-11(10)16-7-15-9/h3-4H,2,5-7,13H2,1H3.
What are the key properties of 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine?
1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine has a molecular weight of 221.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine is sourced from PubChem (CID 117315660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).