2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline

C17H17Br2NO — CID 63446452

IUPAC2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline
SMILESCC1(C)Cc2cc(CNc3cc(Br)ccc3Br)ccc2O1
InChIInChI=1S/C17H17Br2NO/c1-17(2)9-12-7-11(3-6-16(12)21-17)10-20-15-8-13(18)4-5-14(15)19/h3-8,20H,9-10H2,1-2H3
InChIKeyZOJMWLNPRJJRRV-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.54
Rot. Bonds3

About 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline

2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline (PubChem CID 63446452) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline
PubChem CID63446452
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline
SMILESCC1(C)Cc2cc(CNc3cc(Br)ccc3Br)ccc2O1
InChIInChI=1S/C17H17Br2NO/c1-17(2)9-12-7-11(3-6-16(12)21-17)10-20-15-8-13(18)4-5-14(15)19/h3-8,20H,9-10H2,1-2H3
InChIKeyZOJMWLNPRJJRRV-UHFFFAOYSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63419332
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63270710
5-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63423470
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methoxyaniline
CID 63271150
3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline
CID 60722706
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyridin-3-amine
CID 63271337
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbutan-2-amine
CID 55168156
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
CID 63999911
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115614218

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline?
The IUPAC name of 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline (CID 63446452) is 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline is CC1(C)Cc2cc(CNc3cc(Br)ccc3Br)ccc2O1.
What is the InChIKey of 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline?
The InChIKey is ZOJMWLNPRJJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-17(2)9-12-7-11(3-6-16(12)21-17)10-20-15-8-13(18)4-5-14(15)19/h3-8,20H,9-10H2,1-2H3.
What are the key properties of 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline?
2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline has a molecular weight of 411.14 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline is sourced from PubChem (CID 63446452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).