1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine

C16H22BrNO3 — CID 103162744

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine
SMILESCCOC1CC(CC(N)c2cc3c(cc2Br)OCCO3)C1
InChIInChI=1S/C16H22BrNO3/c1-2-19-11-5-10(6-11)7-14(18)12-8-15-16(9-13(12)17)21-4-3-20-15/h8-11,14H,2-7,18H2,1H3
InChIKeySPEWAHDHNPHWGM-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.43
Rot. Bonds5

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine (PubChem CID 103162744) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine
PubChem CID103162744
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine
SMILESCCOC1CC(CC(N)c2cc3c(cc2Br)OCCO3)C1
InChIInChI=1S/C16H22BrNO3/c1-2-19-11-5-10(6-11)7-14(18)12-8-15-16(9-13(12)17)21-4-3-20-15/h8-11,14H,2-7,18H2,1H3
InChIKeySPEWAHDHNPHWGM-UHFFFAOYSA-N
XLogP3.43
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanamine
CID 103162727
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
2-(3-ethoxycyclobutyl)-1-(2,4,5-trimethylphenyl)ethanamine
CID 103168825
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
2-(3-ethoxycyclobutyl)-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 103162733
2-(3-ethoxycyclobutyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanamine
CID 103163178
methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
CID 60861842
5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 60862013
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
CID 103165899
1-(3-chloro-4-methylphenyl)-2-(3-ethoxycyclobutyl)ethanamine
CID 107562011

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine (CID 103162744) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine is CCOC1CC(CC(N)c2cc3c(cc2Br)OCCO3)C1.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine?
The InChIKey is SPEWAHDHNPHWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-2-19-11-5-10(6-11)7-14(18)12-8-15-16(9-13(12)17)21-4-3-20-15/h8-11,14H,2-7,18H2,1H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine has a molecular weight of 356.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine is sourced from PubChem (CID 103162744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).