N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine

C16H25NO2S — CID 115715459

IUPACN-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOCCOCCCCNC1CSCc2ccccc21
InChIInChI=1S/C16H25NO2S/c1-18-10-11-19-9-5-4-8-17-16-13-20-12-14-6-2-3-7-15(14)16/h2-3,6-7,16-17H,4-5,8-13H2,1H3
InChIKeyLNIDUMHDLXVBAQ-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.01
Rot. Bonds9

About N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 115715459) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID115715459
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOCCOCCCCNC1CSCc2ccccc21
InChIInChI=1S/C16H25NO2S/c1-18-10-11-19-9-5-4-8-17-16-13-20-12-14-6-2-3-7-15(14)16/h2-3,6-7,16-17H,4-5,8-13H2,1H3
InChIKeyLNIDUMHDLXVBAQ-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 115715459) is N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine is COCCOCCCCNC1CSCc2ccccc21.
What is the InChIKey of N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is LNIDUMHDLXVBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-18-10-11-19-9-5-4-8-17-16-13-20-12-14-6-2-3-7-15(14)16/h2-3,6-7,16-17H,4-5,8-13H2,1H3.
What are the key properties of N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 295.45 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 115715459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).