[1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine

C13H16BrNO2 — CID 117480107

IUPAC[1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
SMILESCc1cc2c(c(Br)c1C1(CN)CC1)OCCO2
InChIInChI=1S/C13H16BrNO2/c1-8-6-9-12(17-5-4-16-9)11(14)10(8)13(7-15)2-3-13/h6H,2-5,7,15H2,1H3
InChIKeyYZGSTHAQMACQBX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.52
Rot. Bonds2

About [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine

[1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine (PubChem CID 117480107) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
PubChem CID117480107
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name[1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
SMILESCc1cc2c(c(Br)c1C1(CN)CC1)OCCO2
InChIInChI=1S/C13H16BrNO2/c1-8-6-9-12(17-5-4-16-9)11(14)10(8)13(7-15)2-3-13/h6H,2-5,7,15H2,1H3
InChIKeyYZGSTHAQMACQBX-UHFFFAOYSA-N
XLogP2.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117432711
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117461064
[1-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]methanamine
CID 117338394
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopentyl]methanamine
CID 117371080
[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247
[1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methanamine
CID 117342455
[1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117338504
2-amino-2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117464755
[1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropyl]methanamine
CID 117426267
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
[3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetan-3-yl]methanamine
CID 116829634

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine?
The IUPAC name of [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine (CID 117480107) is [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine.
What is the SMILES notation for [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine?
The canonical SMILES for [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine is Cc1cc2c(c(Br)c1C1(CN)CC1)OCCO2.
What is the InChIKey of [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine?
The InChIKey is YZGSTHAQMACQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-8-6-9-12(17-5-4-16-9)11(14)10(8)13(7-15)2-3-13/h6H,2-5,7,15H2,1H3.
What are the key properties of [1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine?
[1-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine has a molecular weight of 298.18 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-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine is sourced from PubChem (CID 117480107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).