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

C16H15BrClNO — CID 82756944

IUPAC2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCC2Cc3cc(Cl)ccc3O2)c1
InChIInChI=1S/C16H15BrClNO/c1-10-2-4-14(17)15(6-10)19-9-13-8-11-7-12(18)3-5-16(11)20-13/h2-7,13,19H,8-9H2,1H3
InChIKeyQXKLWGGYBZYGLT-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.83
Rot. Bonds3

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

2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline (PubChem CID 82756944) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
PubChem CID82756944
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCC2Cc3cc(Cl)ccc3O2)c1
InChIInChI=1S/C16H15BrClNO/c1-10-2-4-14(17)15(6-10)19-9-13-8-11-7-12(18)3-5-16(11)20-13/h2-7,13,19H,8-9H2,1H3
InChIKeyQXKLWGGYBZYGLT-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline?
The IUPAC name of 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline (CID 82756944) is 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline.
What is the SMILES notation for 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline?
The canonical SMILES for 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline is Cc1ccc(Br)c(NCC2Cc3cc(Cl)ccc3O2)c1.
What is the InChIKey of 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline?
The InChIKey is QXKLWGGYBZYGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-10-2-4-14(17)15(6-10)19-9-13-8-11-7-12(18)3-5-16(11)20-13/h2-7,13,19H,8-9H2,1H3.
What are the key properties of 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline?
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline has a molecular weight of 352.66 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline is sourced from PubChem (CID 82756944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).