1-(8-chloro-3-methylazocin-4-yl)ethanimine

C10H11ClN2 — CID 123910816

IUPAC1-(8-chloro-3-methylazocin-4-yl)ethanimine
SMILES[H]/N=C(\C)C1=C(C)C=NC(Cl)=CC=C1
InChIInChI=1S/C10H11ClN2/c1-7-6-13-10(11)5-3-4-9(7)8(2)12/h3-6,12H,1-2H3/b4-3?,5-3?,7-6?,9-4?,9-7?,10-5?,12-8+,13-6?,13-10?
InChIKeyJHOBNDXCAWCSBE-PMVFYUMSSA-N
MW194.66 g/mol
LogP3.06
Rot. Bonds1

About 1-(8-chloro-3-methylazocin-4-yl)ethanimine

1-(8-chloro-3-methylazocin-4-yl)ethanimine (PubChem CID 123910816) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-(8-chloro-3-methylazocin-4-yl)ethanimine.

Molecular Properties

Compound Name1-(8-chloro-3-methylazocin-4-yl)ethanimine
PubChem CID123910816
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name1-(8-chloro-3-methylazocin-4-yl)ethanimine
SMILES[H]/N=C(\C)C1=C(C)C=NC(Cl)=CC=C1
InChIInChI=1S/C10H11ClN2/c1-7-6-13-10(11)5-3-4-9(7)8(2)12/h3-6,12H,1-2H3/b4-3?,5-3?,7-6?,9-4?,9-7?,10-5?,12-8+,13-6?,13-10?
InChIKeyJHOBNDXCAWCSBE-PMVFYUMSSA-N
XLogP3.06
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-3-methylazocin-4-yl)ethanimine?
The IUPAC name of 1-(8-chloro-3-methylazocin-4-yl)ethanimine (CID 123910816) is 1-(8-chloro-3-methylazocin-4-yl)ethanimine.
What is the SMILES notation for 1-(8-chloro-3-methylazocin-4-yl)ethanimine?
The canonical SMILES for 1-(8-chloro-3-methylazocin-4-yl)ethanimine is [H]/N=C(\C)C1=C(C)C=NC(Cl)=CC=C1.
What is the InChIKey of 1-(8-chloro-3-methylazocin-4-yl)ethanimine?
The InChIKey is JHOBNDXCAWCSBE-PMVFYUMSSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-7-6-13-10(11)5-3-4-9(7)8(2)12/h3-6,12H,1-2H3/b4-3?,5-3?,7-6?,9-4?,9-7?,10-5?,12-8+,13-6?,13-10?.
What are the key properties of 1-(8-chloro-3-methylazocin-4-yl)ethanimine?
1-(8-chloro-3-methylazocin-4-yl)ethanimine has a molecular weight of 194.66 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-3-methylazocin-4-yl)ethanimine is sourced from PubChem (CID 123910816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).