(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine

C10H11ClN2 — CID 121463135

IUPAC(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine
SMILES[H]/N=C/c1cnc(Cl)c2c1CCCC2
InChIInChI=1S/C10H11ClN2/c11-10-9-4-2-1-3-8(9)7(5-12)6-13-10/h5-6,12H,1-4H2/b12-5+
InChIKeyJHICTURYECYEFJ-LFYBBSHMSA-N
MW194.67 g/mol
LogP2.61
Rot. Bonds1

About (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine

(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine (PubChem CID 121463135) has the molecular formula C10H11ClN2 and a molecular weight of 194.67 g/mol. Its IUPAC name is (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine.

Molecular Properties

Compound Name(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine
PubChem CID121463135
Molecular FormulaC10H11ClN2
Molecular Weight194.67 g/mol
Exact Mass194.06
IUPAC Name(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine
SMILES[H]/N=C/c1cnc(Cl)c2c1CCCC2
InChIInChI=1S/C10H11ClN2/c11-10-9-4-2-1-3-8(9)7(5-12)6-13-10/h5-6,12H,1-4H2/b12-5+
InChIKeyJHICTURYECYEFJ-LFYBBSHMSA-N
XLogP2.61
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.67
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine?
The IUPAC name of (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine (CID 121463135) is (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine.
What is the SMILES notation for (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine?
The canonical SMILES for (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine is [H]/N=C/c1cnc(Cl)c2c1CCCC2.
What is the InChIKey of (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine?
The InChIKey is JHICTURYECYEFJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H11ClN2/c11-10-9-4-2-1-3-8(9)7(5-12)6-13-10/h5-6,12H,1-4H2/b12-5+.
What are the key properties of (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine?
(1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine has a molecular weight of 194.67 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-5,6,7,8-tetrahydroisoquinolin-4-yl)methanimine is sourced from PubChem (CID 121463135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).