7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C16H16BrNO3 — CID 63216647

IUPAC7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc(Br)ccc1OCc1cc2c(cc1N)OCCO2
InChIInChI=1S/C16H16BrNO3/c1-10-6-12(17)2-3-14(10)21-9-11-7-15-16(8-13(11)18)20-5-4-19-15/h2-3,6-8H,4-5,9,18H2,1H3
InChIKeyKWYAZNPLLIGHGR-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.69
Rot. Bonds3

About 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 63216647) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID63216647
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc(Br)ccc1OCc1cc2c(cc1N)OCCO2
InChIInChI=1S/C16H16BrNO3/c1-10-6-12(17)2-3-14(10)21-9-11-7-15-16(8-13(11)18)20-5-4-19-15/h2-3,6-8H,4-5,9,18H2,1H3
InChIKeyKWYAZNPLLIGHGR-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 114380845
7-[(2,3-dimethylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259900
7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259997
2-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
CID 79582431
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
CID 61028059
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
5-[(4-bromo-2-methylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79773932
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
2-[2-(4-bromo-2-methylphenoxy)ethoxy]aniline
CID 63216601
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
2-[2-[(4-bromo-2-methylphenoxy)methyl]phenyl]acetohydrazide
CID 115465253

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 63216647) is 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1cc(Br)ccc1OCc1cc2c(cc1N)OCCO2.
What is the InChIKey of 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is KWYAZNPLLIGHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-6-12(17)2-3-14(10)21-9-11-7-15-16(8-13(11)18)20-5-4-19-15/h2-3,6-8H,4-5,9,18H2,1H3.
What are the key properties of 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 350.21 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-2-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 63216647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).