N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine

C12H17ClN2 — CID 105482668

IUPACN-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine
SMILESCCNCC1CNCc2c(Cl)cccc21
InChIInChI=1S/C12H17ClN2/c1-2-14-6-9-7-15-8-11-10(9)4-3-5-12(11)13/h3-5,9,14-15H,2,6-8H2,1H3
InChIKeyZQBAGEKWMBSHBY-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.14
Rot. Bonds3

About N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine

N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine (PubChem CID 105482668) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine
PubChem CID105482668
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC NameN-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine
SMILESCCNCC1CNCc2c(Cl)cccc21
InChIInChI=1S/C12H17ClN2/c1-2-14-6-9-7-15-8-11-10(9)4-3-5-12(11)13/h3-5,9,14-15H,2,6-8H2,1H3
InChIKeyZQBAGEKWMBSHBY-UHFFFAOYSA-N
XLogP2.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine?
The IUPAC name of N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine (CID 105482668) is N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine is CCNCC1CNCc2c(Cl)cccc21.
What is the InChIKey of N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine?
The InChIKey is ZQBAGEKWMBSHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-2-14-6-9-7-15-8-11-10(9)4-3-5-12(11)13/h3-5,9,14-15H,2,6-8H2,1H3.
What are the key properties of N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine?
N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine has a molecular weight of 224.73 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)methyl]ethanamine is sourced from PubChem (CID 105482668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).