1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

C12H14BrNO2 — CID 117456902

IUPAC1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESCc1cc2c(c(Br)c1CC1(N)CC1)OCO2
InChIInChI=1S/C12H14BrNO2/c1-7-4-9-11(16-6-15-9)10(13)8(7)5-12(14)2-3-12/h4H,2-3,5-6,14H2,1H3
InChIKeyHWRCGGOIXQVXED-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.52
Rot. Bonds2

About 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (PubChem CID 117456902) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
PubChem CID117456902
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESCc1cc2c(c(Br)c1CC1(N)CC1)OCO2
InChIInChI=1S/C12H14BrNO2/c1-7-4-9-11(16-6-15-9)10(13)8(7)5-12(14)2-3-12/h4H,2-3,5-6,14H2,1H3
InChIKeyHWRCGGOIXQVXED-UHFFFAOYSA-N
XLogP2.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117293533
3-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 84815880
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117432711
1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84808815
4-[(1-aminocyclopropyl)methyl]-2-bromo-3,5-dimethylphenol
CID 117428354
1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 117293470
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117315797
1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]cyclopropan-1-amine
CID 117324426
2-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679932
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84790513

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (CID 117456902) is 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is Cc1cc2c(c(Br)c1CC1(N)CC1)OCO2.
What is the InChIKey of 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The InChIKey is HWRCGGOIXQVXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-7-4-9-11(16-6-15-9)10(13)8(7)5-12(14)2-3-12/h4H,2-3,5-6,14H2,1H3.
What are the key properties of 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine has a molecular weight of 284.15 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 117456902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).