(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C16H16BrNO3 — CID 43148998

IUPAC(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCOc1ccc(Br)cc1C(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16BrNO3/c1-19-13-5-3-11(17)9-12(13)16(18)10-2-4-14-15(8-10)21-7-6-20-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyVKLONVQWDHVGDC-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.28
Rot. Bonds3

About (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 43148998) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID43148998
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCOc1ccc(Br)cc1C(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16BrNO3/c1-19-13-5-3-11(17)9-12(13)16(18)10-2-4-14-15(8-10)21-7-6-20-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyVKLONVQWDHVGDC-UHFFFAOYSA-N
XLogP3.28
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-methylphenyl)methanamine
CID 43626057
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxyphenyl)methanamine
CID 43186674
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024896
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43186704
4-[amino-(5-bromo-2-methoxyphenyl)methyl]aniline
CID 116936765
(5-bromo-2-methoxyphenyl)-(3,5-dimethoxyphenyl)methanamine
CID 43149051
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxy-4-methylphenyl)methanamine
CID 43186694
2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288243
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 134029103
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561298

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 43148998) is (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is COc1ccc(Br)cc1C(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is VKLONVQWDHVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-19-13-5-3-11(17)9-12(13)16(18)10-2-4-14-15(8-10)21-7-6-20-14/h2-5,8-9,16H,6-7,18H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
(5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 350.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 43148998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).