5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline

C17H18BrNO2 — CID 43729592

IUPAC5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
SMILESCc1ccc(Br)cc1NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BrNO2/c1-11-3-5-14(18)10-15(11)19-12(2)13-4-6-16-17(9-13)21-8-7-20-16/h3-6,9-10,12,19H,7-8H2,1-2H3
InChIKeyJDRCMQYWYIFNGP-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.70
Rot. Bonds3

About 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline

5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline (PubChem CID 43729592) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
PubChem CID43729592
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
SMILESCc1ccc(Br)cc1NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18BrNO2/c1-11-3-5-14(18)10-15(11)19-12(2)13-4-6-16-17(9-13)21-8-7-20-16/h3-6,9-10,12,19H,7-8H2,1-2H3
InChIKeyJDRCMQYWYIFNGP-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylaniline
CID 43729562
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
CID 107797709
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43629800
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline
CID 43787901
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline?
The IUPAC name of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline (CID 43729592) is 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline?
The canonical SMILES for 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline is Cc1ccc(Br)cc1NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline?
The InChIKey is JDRCMQYWYIFNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-3-5-14(18)10-15(11)19-12(2)13-4-6-16-17(9-13)21-8-7-20-16/h3-6,9-10,12,19H,7-8H2,1-2H3.
What are the key properties of 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline?
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline has a molecular weight of 348.24 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline is sourced from PubChem (CID 43729592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).