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

C16H16BrNO3 — CID 43131074

IUPAC(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
SMILESCOc1ccc(C(N)C2COc3ccccc3O2)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-19-12-7-6-10(8-11(12)17)16(18)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15-16H,9,18H2,1H3
InChIKeySHZCLNMVKLLDGQ-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.30
Rot. Bonds3

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

(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine (PubChem CID 43131074) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
PubChem CID43131074
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
SMILESCOc1ccc(C(N)C2COc3ccccc3O2)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-19-12-7-6-10(8-11(12)17)16(18)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15-16H,9,18H2,1H3
InChIKeySHZCLNMVKLLDGQ-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-(2-methoxy-5-methylphenyl)methanamine
CID 43626167
2,3-dihydro-1,4-benzodioxin-3-yl(phenyl)methanamine
CID 15193417
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63435532
(S)-(3-bromo-4-methoxyphenyl)-cyclohexylmethanamine
CID 29010450
2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine
CID 43124178
(3-bromo-4-methoxyphenyl)-piperidin-4-ylmethanamine
CID 82308332
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanamine
CID 106601230
2,3-dihydro-1,4-benzodioxin-3-yl-(4-fluoro-2-methylphenyl)methanamine
CID 65352451
(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
CID 131002328
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine (CID 43131074) is (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine is COc1ccc(C(N)C2COc3ccccc3O2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
The InChIKey is SHZCLNMVKLLDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-19-12-7-6-10(8-11(12)17)16(18)15-9-20-13-4-2-3-5-14(13)21-15/h2-8,15-16H,9,18H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine?
(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine has a molecular weight of 350.21 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine is sourced from PubChem (CID 43131074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).