2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline

C16H14Br3NO — CID 66393732

IUPAC2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCC2Cc3cc(Br)ccc3O2)c(Br)c1
InChIInChI=1S/C16H14Br3NO/c1-9-4-13(18)16(14(19)5-9)20-8-12-7-10-6-11(17)2-3-15(10)21-12/h2-6,12,20H,7-8H2,1H3
InChIKeyFHYMFOLFAWWZKM-UHFFFAOYSA-N
MW476.01 g/mol
LogP5.70
Rot. Bonds3

About 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline

2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline (PubChem CID 66393732) has the molecular formula C16H14Br3NO and a molecular weight of 476.01 g/mol. Its IUPAC name is 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
PubChem CID66393732
Molecular FormulaC16H14Br3NO
Molecular Weight476.01 g/mol
Exact Mass472.86
IUPAC Name2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
SMILESCc1cc(Br)c(NCC2Cc3cc(Br)ccc3O2)c(Br)c1
InChIInChI=1S/C16H14Br3NO/c1-9-4-13(18)16(14(19)5-9)20-8-12-7-10-6-11(17)2-3-15(10)21-12/h2-6,12,20H,7-8H2,1H3
InChIKeyFHYMFOLFAWWZKM-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392578
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
CID 107789032
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
CID 102805476
4-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,6-dimethylaniline
CID 66348583
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293881
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66394154
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899706
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylpentan-2-amine
CID 113471695
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 66391420

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline (CID 66393732) is 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline is Cc1cc(Br)c(NCC2Cc3cc(Br)ccc3O2)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
The InChIKey is FHYMFOLFAWWZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br3NO/c1-9-4-13(18)16(14(19)5-9)20-8-12-7-10-6-11(17)2-3-15(10)21-12/h2-6,12,20H,7-8H2,1H3.
What are the key properties of 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline has a molecular weight of 476.01 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 66393732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).