4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline

C17H19NOS — CID 104768622

IUPAC4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
SMILESCc1cc(N)ccc1SCC1CCOc2ccccc21
InChIInChI=1S/C17H19NOS/c1-12-10-14(18)6-7-17(12)20-11-13-8-9-19-16-5-3-2-4-15(13)16/h2-7,10,13H,8-9,11,18H2,1H3
InChIKeyLSRQPXBNODDNQF-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.24
Rot. Bonds3

About 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline

4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline (PubChem CID 104768622) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
PubChem CID104768622
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
SMILESCc1cc(N)ccc1SCC1CCOc2ccccc21
InChIInChI=1S/C17H19NOS/c1-12-10-14(18)6-7-17(12)20-11-13-8-9-19-16-5-3-2-4-15(13)16/h2-7,10,13H,8-9,11,18H2,1H3
InChIKeyLSRQPXBNODDNQF-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
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-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768616
4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768656
2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
CID 104768655
1-(4-aminophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 106695578
1-N-(3,4-dihydro-2H-chromen-4-yl)-2-methylbenzene-1,4-diamine
CID 62364894
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(4-bromo-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 105034368
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,4-dimethylphenyl)ethanone
CID 115798919
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,5-dimethylphenyl)ethanamine
CID 105034258
4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79141434
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline (CID 104768622) is 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline is Cc1cc(N)ccc1SCC1CCOc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline?
The InChIKey is LSRQPXBNODDNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12-10-14(18)6-7-17(12)20-11-13-8-9-19-16-5-3-2-4-15(13)16/h2-7,10,13H,8-9,11,18H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline?
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline has a molecular weight of 285.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline is sourced from PubChem (CID 104768622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).