3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine

C17H27NOS — CID 107763958

IUPAC3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
SMILESCCCNC1c2ccccc2OCC1SCCC(C)C
InChIInChI=1S/C17H27NOS/c1-4-10-18-17-14-7-5-6-8-15(14)19-12-16(17)20-11-9-13(2)3/h5-8,13,16-18H,4,9-12H2,1-3H3
InChIKeyUQUGTXBYUWOQCJ-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.27
Rot. Bonds7

About 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine

3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine (PubChem CID 107763958) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
PubChem CID107763958
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
SMILESCCCNC1c2ccccc2OCC1SCCC(C)C
InChIInChI=1S/C17H27NOS/c1-4-10-18-17-14-7-5-6-8-15(14)19-12-16(17)20-11-9-13(2)3/h5-8,13,16-18H,4,9-12H2,1-3H3
InChIKeyUQUGTXBYUWOQCJ-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine (CID 107763958) is 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine is CCCNC1c2ccccc2OCC1SCCC(C)C.
What is the InChIKey of 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is UQUGTXBYUWOQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-4-10-18-17-14-7-5-6-8-15(14)19-12-16(17)20-11-9-13(2)3/h5-8,13,16-18H,4,9-12H2,1-3H3.
What are the key properties of 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine?
3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 293.48 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanyl)-N-propyl-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 107763958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).