N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline

C16H14BrCl2NO — CID 104726673

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
SMILESCc1cc(Cl)c(NCc2cc(Br)cc3c2OCC3)cc1Cl
InChIInChI=1S/C16H14BrCl2NO/c1-9-4-14(19)15(7-13(9)18)20-8-11-6-12(17)5-10-2-3-21-16(10)11/h4-7,20H,2-3,8H2,1H3
InChIKeyFESSGWICENNUHE-UHFFFAOYSA-N
MW387.10 g/mol
LogP5.61
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline (PubChem CID 104726673) has the molecular formula C16H14BrCl2NO and a molecular weight of 387.10 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
PubChem CID104726673
Molecular FormulaC16H14BrCl2NO
Molecular Weight387.10 g/mol
Exact Mass384.96
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
SMILESCc1cc(Cl)c(NCc2cc(Br)cc3c2OCC3)cc1Cl
InChIInChI=1S/C16H14BrCl2NO/c1-9-4-14(19)15(7-13(9)18)20-8-11-6-12(17)5-10-2-3-21-16(10)11/h4-7,20H,2-3,8H2,1H3
InChIKeyFESSGWICENNUHE-UHFFFAOYSA-N
XLogP5.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.10
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 104702034
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
CID 106890755
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-6-chlorobenzonitrile
CID 104702657
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,2-diamine
CID 104701992
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 104703597
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline (CID 104726673) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline is Cc1cc(Cl)c(NCc2cc(Br)cc3c2OCC3)cc1Cl.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline?
The InChIKey is FESSGWICENNUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NO/c1-9-4-14(19)15(7-13(9)18)20-8-11-6-12(17)5-10-2-3-21-16(10)11/h4-7,20H,2-3,8H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline has a molecular weight of 387.10 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline is sourced from PubChem (CID 104726673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).