2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

C17H19NOS — CID 79146573

IUPAC2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cccc(C)c1N)O2
InChIInChI=1S/C17H19NOS/c1-11-6-7-15-13(8-11)9-14(19-15)10-20-16-5-3-4-12(2)17(16)18/h3-8,14H,9-10,18H2,1-2H3
InChIKeyHFBFNMQMQPLFOX-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.98
Rot. Bonds3

About 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (PubChem CID 79146573) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
PubChem CID79146573
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cccc(C)c1N)O2
InChIInChI=1S/C17H19NOS/c1-11-6-7-15-13(8-11)9-14(19-15)10-20-16-5-3-4-12(2)17(16)18/h3-8,14H,9-10,18H2,1-2H3
InChIKeyHFBFNMQMQPLFOX-UHFFFAOYSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.98
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

2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360414
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
CID 79142409
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
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
CID 66362723
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
CID 66362969
[4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 66361188
2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81191811
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81181359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (CID 79146573) is 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is Cc1ccc2c(c1)CC(CSc1cccc(C)c1N)O2.
What is the InChIKey of 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The InChIKey is HFBFNMQMQPLFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-11-6-7-15-13(8-11)9-14(19-15)10-20-16-5-3-4-12(2)17(16)18/h3-8,14H,9-10,18H2,1-2H3.
What are the key properties of 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline has a molecular weight of 285.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79146573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).