2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine

C17H21BrN2S — CID 64630232

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)Sc1ccc(Br)cn1
InChIInChI=1S/C17H21BrN2S/c1-3-15(21-16-11-10-14(18)12-20-16)17(19-4-2)13-8-6-5-7-9-13/h5-12,15,17,19H,3-4H2,1-2H3
InChIKeyXIKKIVFRDGSQIU-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.07
Rot. Bonds7

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine (PubChem CID 64630232) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine
PubChem CID64630232
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(CC)Sc1ccc(Br)cn1
InChIInChI=1S/C17H21BrN2S/c1-3-15(21-16-11-10-14(18)12-20-16)17(19-4-2)13-8-6-5-7-9-13/h5-12,15,17,19H,3-4H2,1-2H3
InChIKeyXIKKIVFRDGSQIU-UHFFFAOYSA-N
XLogP5.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine (CID 64630232) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine is CCNC(c1ccccc1)C(CC)Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine?
The InChIKey is XIKKIVFRDGSQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-3-15(21-16-11-10-14(18)12-20-16)17(19-4-2)13-8-6-5-7-9-13/h5-12,15,17,19H,3-4H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine has a molecular weight of 365.34 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64630232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).