N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine

C11H20N2S — CID 71125470

IUPACN-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine
SMILESCNCCSC/C1=C/CCC/C=C\N1
InChIInChI=1S/C11H20N2S/c1-12-8-9-14-10-11-6-4-2-3-5-7-13-11/h5-7,12-13H,2-4,8-10H2,1H3/b7-5-,11-6-
InChIKeyBGNXKFBPHDKHBB-JMPJYAQRSA-N
MW212.36 g/mol
LogP2.11
Rot. Bonds5

About N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine

N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine (PubChem CID 71125470) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine
PubChem CID71125470
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC NameN-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine
SMILESCNCCSC/C1=C/CCC/C=C\N1
InChIInChI=1S/C11H20N2S/c1-12-8-9-14-10-11-6-4-2-3-5-7-13-11/h5-7,12-13H,2-4,8-10H2,1H3/b7-5-,11-6-
InChIKeyBGNXKFBPHDKHBB-JMPJYAQRSA-N
XLogP2.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine?
The IUPAC name of N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine (CID 71125470) is N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine?
The canonical SMILES for N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine is CNCCSC/C1=C/CCC/C=C\N1.
What is the InChIKey of N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine?
The InChIKey is BGNXKFBPHDKHBB-JMPJYAQRSA-N. The full InChI is InChI=1S/C11H20N2S/c1-12-8-9-14-10-11-6-4-2-3-5-7-13-11/h5-7,12-13H,2-4,8-10H2,1H3/b7-5-,11-6-.
What are the key properties of N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine?
N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine has a molecular weight of 212.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[(2E,7Z)-1,4,5,6-tetrahydroazocin-2-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 71125470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).