2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline

C17H18BrNO2 — CID 66362326

IUPAC2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCOc1ccc(Br)c(NCC2Cc3cc(C)ccc3O2)c1
InChIInChI=1S/C17H18BrNO2/c1-11-3-6-17-12(7-11)8-14(21-17)10-19-16-9-13(20-2)4-5-15(16)18/h3-7,9,14,19H,8,10H2,1-2H3
InChIKeyBKKAXIPQELWMOZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.18
Rot. Bonds4

About 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline

2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (PubChem CID 66362326) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
PubChem CID66362326
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCOc1ccc(Br)c(NCC2Cc3cc(C)ccc3O2)c1
InChIInChI=1S/C17H18BrNO2/c1-11-3-6-17-12(7-11)8-14(21-17)10-19-16-9-13(20-2)4-5-15(16)18/h3-7,9,14,19H,8,10H2,1-2H3
InChIKeyBKKAXIPQELWMOZ-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 107611174
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-chloro-5-methoxyaniline
CID 66393952
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline
CID 66391442
2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66361533
4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 92758303
2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
N-[(4-bromothiophen-2-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66362511
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66393732
(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244646

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (CID 66362326) is 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is COc1ccc(Br)c(NCC2Cc3cc(C)ccc3O2)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The InChIKey is BKKAXIPQELWMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-3-6-17-12(7-11)8-14(21-17)10-19-16-9-13(20-2)4-5-15(16)18/h3-7,9,14,19H,8,10H2,1-2H3.
What are the key properties of 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline has a molecular weight of 348.24 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is sourced from PubChem (CID 66362326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).