2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline

C16H16BrNOS — CID 79142409

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCC2Cc3cc(Br)ccc3O2)c1
InChIInChI=1S/C16H16BrNOS/c1-10-2-4-14(18)16(6-10)20-9-13-8-11-7-12(17)3-5-15(11)19-13/h2-7,13H,8-9,18H2,1H3
InChIKeyUDZJYSZSJTZUGG-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.44
Rot. Bonds3

About 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline

2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline (PubChem CID 79142409) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
PubChem CID79142409
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)c(SCC2Cc3cc(Br)ccc3O2)c1
InChIInChI=1S/C16H16BrNOS/c1-10-2-4-14(18)16(6-10)20-9-13-8-11-7-12(17)3-5-15(11)19-13/h2-7,13H,8-9,18H2,1H3
InChIKeyUDZJYSZSJTZUGG-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360414
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenol
CID 66361038
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66361379
6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridin-3-amine
CID 66361759
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
CID 66362969
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline
CID 79142122
(1R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81367322

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline (CID 79142409) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline is Cc1ccc(N)c(SCC2Cc3cc(Br)ccc3O2)c1.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline?
The InChIKey is UDZJYSZSJTZUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-2-4-14(18)16(6-10)20-9-13-8-11-7-12(17)3-5-15(11)19-13/h2-7,13H,8-9,18H2,1H3.
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline?
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline has a molecular weight of 350.28 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79142409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).