5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline

C17H19NOS — CID 43153045

IUPAC5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline
SMILESCOc1ccc(CSc2ccc3c(c2)CCC3)cc1N
InChIInChI=1S/C17H19NOS/c1-19-17-8-5-12(9-16(17)18)11-20-15-7-6-13-3-2-4-14(13)10-15/h5-10H,2-4,11,18H2,1H3
InChIKeyNVYDTUDLKLHKBM-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.06
Rot. Bonds4

About 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline

5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline (PubChem CID 43153045) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline
PubChem CID43153045
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline
SMILESCOc1ccc(CSc2ccc3c(c2)CCC3)cc1N
InChIInChI=1S/C17H19NOS/c1-19-17-8-5-12(9-16(17)18)11-20-15-7-6-13-3-2-4-14(13)10-15/h5-10H,2-4,11,18H2,1H3
InChIKeyNVYDTUDLKLHKBM-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.06
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

3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
CID 103351167
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 61218917
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
3-methoxy-5,6,7,8-tetrahydronaphthalen-2-amine;hydrobromide
CID 170999674
[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]methanamine
CID 43530721
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
2-methoxy-5-propylsulfanylaniline
CID 97035009
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 29371198
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-(3-methoxyphenyl)ethanamine
CID 64647682
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid
CID 104825716
2-tert-butyl-8-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-3H-1-benzazepine
CID 143602904
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline (CID 43153045) is 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline is COc1ccc(CSc2ccc3c(c2)CCC3)cc1N.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline?
The InChIKey is NVYDTUDLKLHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-19-17-8-5-12(9-16(17)18)11-20-15-7-6-13-3-2-4-14(13)10-15/h5-10H,2-4,11,18H2,1H3.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline?
5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline has a molecular weight of 285.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-methoxyaniline is sourced from PubChem (CID 43153045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).