1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine

C17H18BrNO2 — CID 43629800

IUPAC1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCO2)c1ccc(Br)cc1C
InChIInChI=1S/C17H18BrNO2/c1-11-9-13(18)4-5-14(11)17(19-2)12-3-6-15-16(10-12)21-8-7-20-15/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyABOWYUHHWIZPOS-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.84
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine

1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine (PubChem CID 43629800) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
PubChem CID43629800
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCO2)c1ccc(Br)cc1C
InChIInChI=1S/C17H18BrNO2/c1-11-9-13(18)4-5-14(11)17(19-2)12-3-6-15-16(10-12)21-8-7-20-15/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyABOWYUHHWIZPOS-UHFFFAOYSA-N
XLogP3.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483271
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 106857438
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43486904
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 79981867
1-(4-bromo-2-methylphenyl)-1-(3-chloro-4-methylphenyl)-N-methylmethanamine
CID 107560807
1-(4-bromo-2-methylphenyl)-1-(3,4-diethylphenyl)-N-methylmethanamine
CID 115482156
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
1-(2,5-dibromophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 62200884
1-(5-chlorofuran-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 106684105

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine (CID 43629800) is 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine is CNC(c1ccc2c(c1)OCCO2)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The InChIKey is ABOWYUHHWIZPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-9-13(18)4-5-14(11)17(19-2)12-3-6-15-16(10-12)21-8-7-20-15/h3-6,9-10,17,19H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine has a molecular weight of 348.24 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine is sourced from PubChem (CID 43629800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).