N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine

C16H24N2S — CID 43768389

IUPACN-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc2c(c1)CSCC2NCCCN1CCCC1
InChIInChI=1S/C16H24N2S/c1-2-7-15-14(6-1)12-19-13-16(15)17-8-5-11-18-9-3-4-10-18/h1-2,6-7,16-17H,3-5,8-13H2
InChIKeyXOKLHCJZURACHS-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.05
Rot. Bonds5

About N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43768389) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43768389
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc2c(c1)CSCC2NCCCN1CCCC1
InChIInChI=1S/C16H24N2S/c1-2-7-15-14(6-1)12-19-13-16(15)17-8-5-11-18-9-3-4-10-18/h1-2,6-7,16-17H,3-5,8-13H2
InChIKeyXOKLHCJZURACHS-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43768389) is N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine is c1ccc2c(c1)CSCC2NCCCN1CCCC1.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is XOKLHCJZURACHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-7-15-14(6-1)12-19-13-16(15)17-8-5-11-18-9-3-4-10-18/h1-2,6-7,16-17H,3-5,8-13H2.
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 276.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43768389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).