4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline

C17H18BrNO2 — CID 82859890

IUPAC4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc3c(c2)CCO3)ccc1Br
InChIInChI=1S/C17H18BrNO2/c1-11(12-3-6-16-13(9-12)7-8-21-16)19-14-4-5-15(18)17(10-14)20-2/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyZGMVHQGRAQTUAI-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.57
Rot. Bonds4

About 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline

4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline (PubChem CID 82859890) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
PubChem CID82859890
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
SMILESCOc1cc(NC(C)c2ccc3c(c2)CCO3)ccc1Br
InChIInChI=1S/C17H18BrNO2/c1-11(12-3-6-16-13(9-12)7-8-21-16)19-14-4-5-15(18)17(10-14)20-2/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyZGMVHQGRAQTUAI-UHFFFAOYSA-N
XLogP4.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methoxyaniline
CID 43757843
N-[1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732693
2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 43773640
4-bromo-N-[1-(3,5-difluorophenyl)ethyl]-3-methoxyaniline
CID 82857420
4-bromo-2,3-dichloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 107787470
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(methoxymethyl)aniline
CID 43778884
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodoaniline
CID 43773391
5-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 43782617
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
2,6-dichloro-4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]phenol
CID 107678862
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyridin-3-amine
CID 43756711
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline (CID 82859890) is 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline is COc1cc(NC(C)c2ccc3c(c2)CCO3)ccc1Br.
What is the InChIKey of 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline?
The InChIKey is ZGMVHQGRAQTUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11(12-3-6-16-13(9-12)7-8-21-16)19-14-4-5-15(18)17(10-14)20-2/h3-6,9-11,19H,7-8H2,1-2H3.
What are the key properties of 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline?
4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline has a molecular weight of 348.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline is sourced from PubChem (CID 82859890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).