2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline

C18H18BrNO — CID 43665979

IUPAC2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline
SMILESCCc1oc2ccccc2c1CNc1ccc(C)cc1Br
InChIInChI=1S/C18H18BrNO/c1-3-17-14(13-6-4-5-7-18(13)21-17)11-20-16-9-8-12(2)10-15(16)19/h4-10,20H,3,11H2,1-2H3
InChIKeyACHSLQBIEUEEIV-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.68
Rot. Bonds4

About 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline

2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline (PubChem CID 43665979) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline
PubChem CID43665979
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline
SMILESCCc1oc2ccccc2c1CNc1ccc(C)cc1Br
InChIInChI=1S/C18H18BrNO/c1-3-17-14(13-6-4-5-7-18(13)21-17)11-20-16-9-8-12(2)10-15(16)19/h4-10,20H,3,11H2,1-2H3
InChIKeyACHSLQBIEUEEIV-UHFFFAOYSA-N
XLogP5.68
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-5-methylaniline
CID 107582283
4-bromo-3-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 107618736
N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 43665972
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3,5-difluoroaniline
CID 43666012
4-ethyl-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 43666008
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43666009
2,6-dichloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 65469504
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-methylbutan-2-amine
CID 43226118
N-benzyl-2-bromo-4-methylaniline
CID 11242845
2-chloro-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-6-methylaniline
CID 66254002
4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107609925
N'-[(2-ethyl-1-benzofuran-3-yl)methyl]ethane-1,2-diamine
CID 60888739

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline (CID 43665979) is 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline is CCc1oc2ccccc2c1CNc1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline?
The InChIKey is ACHSLQBIEUEEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-3-17-14(13-6-4-5-7-18(13)21-17)11-20-16-9-8-12(2)10-15(16)19/h4-10,20H,3,11H2,1-2H3.
What are the key properties of 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline?
2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline has a molecular weight of 344.25 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline is sourced from PubChem (CID 43665979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).