1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine

C12H16BrNO2 — CID 117461128

IUPAC1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCc1c(CC(C)N)cc2c(c1Br)OCCO2
InChIInChI=1S/C12H16BrNO2/c1-7(14)5-9-6-10-12(11(13)8(9)2)16-4-3-15-10/h6-7H,3-5,14H2,1-2H3
InChIKeyMHKIYHQFPSLGAN-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.42
Rot. Bonds2

About 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine

1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine (PubChem CID 117461128) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
PubChem CID117461128
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCc1c(CC(C)N)cc2c(c1Br)OCCO2
InChIInChI=1S/C12H16BrNO2/c1-7(14)5-9-6-10-12(11(13)8(9)2)16-4-3-15-10/h6-7H,3-5,14H2,1-2H3
InChIKeyMHKIYHQFPSLGAN-UHFFFAOYSA-N
XLogP2.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117468288
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117296424
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
7-(2-aminopropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298618
N-[(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117437423
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117461064
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096
1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
CID 117431271
2-[(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117497255

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The IUPAC name of 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine (CID 117461128) is 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine.
What is the SMILES notation for 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The canonical SMILES for 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine is Cc1c(CC(C)N)cc2c(c1Br)OCCO2.
What is the InChIKey of 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
The InChIKey is MHKIYHQFPSLGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(14)5-9-6-10-12(11(13)8(9)2)16-4-3-15-10/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine?
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine has a molecular weight of 286.17 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine is sourced from PubChem (CID 117461128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).