N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine

C16H20N2S — CID 102925922

IUPACN-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
SMILESCc1cc(C)nc(SCCNCc2ccccc2)c1
InChIInChI=1S/C16H20N2S/c1-13-10-14(2)18-16(11-13)19-9-8-17-12-15-6-4-3-5-7-15/h3-7,10-11,17H,8-9,12H2,1-2H3
InChIKeyQRQHLFFLQLMQMX-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.58
Rot. Bonds6

About N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine

N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine (PubChem CID 102925922) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
PubChem CID102925922
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
SMILESCc1cc(C)nc(SCCNCc2ccccc2)c1
InChIInChI=1S/C16H20N2S/c1-13-10-14(2)18-16(11-13)19-9-8-17-12-15-6-4-3-5-7-15/h3-7,10-11,17H,8-9,12H2,1-2H3
InChIKeyQRQHLFFLQLMQMX-UHFFFAOYSA-N
XLogP3.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.58
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-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine?
The IUPAC name of N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine (CID 102925922) is N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine?
The canonical SMILES for N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine is Cc1cc(C)nc(SCCNCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine?
The InChIKey is QRQHLFFLQLMQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-13-10-14(2)18-16(11-13)19-9-8-17-12-15-6-4-3-5-7-15/h3-7,10-11,17H,8-9,12H2,1-2H3.
What are the key properties of N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine?
N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine has a molecular weight of 272.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine is sourced from PubChem (CID 102925922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).