N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine

C15H24N2 — CID 20825924

IUPACN-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine
SMILES[CH2-][NH+]1CCc2c(CN(CC)CC)cccc2C1
InChIInChI=1S/C15H24N2/c1-4-17(5-2)12-14-8-6-7-13-11-16(3)10-9-15(13)14/h6-8,16H,3-5,9-12H2,1-2H3
InChIKeyBUBCEPGLDAPTPS-UHFFFAOYSA-N
MW232.37 g/mol
LogP1.26
Rot. Bonds4

About N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine

N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine (PubChem CID 20825924) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine
PubChem CID20825924
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC NameN-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine
SMILES[CH2-][NH+]1CCc2c(CN(CC)CC)cccc2C1
InChIInChI=1S/C15H24N2/c1-4-17(5-2)12-14-8-6-7-13-11-16(3)10-9-15(13)14/h6-8,16H,3-5,9-12H2,1-2H3
InChIKeyBUBCEPGLDAPTPS-UHFFFAOYSA-N
XLogP1.26
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine with MolForge

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Related Compounds

1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine
CID 20825700
N-[(2,3-dimethylphenyl)methyl]-N-ethylethanamine
CID 12587583
N-ethyl-N-[(5-phenyl-9H-fluoren-4-yl)methyl]ethanamine
CID 167662684
N-[(2-dichlorobismuthanylphenyl)methyl]-N-ethylethanamine
CID 138974312
3-(diethylaminomethyl)-2-fluoroaniline
CID 107347165
2-(2-bromoethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 170559962
cadmium(2+);bis(2-(diethylaminomethyl)benzeneselenolate)
CID 102048772
N-[(2,3-dimethoxyphenyl)methyl]-N-ethylethanamine
CID 4658188
N-(2,3-dihydro-1H-indol-7-ylmethyl)-N-ethyl-2,2-difluoroethanamine;hydrochloride
CID 120849154
N-(2,3-dihydro-1H-indol-7-ylmethyl)-N-ethyl-2-methylbutan-1-amine
CID 114327291
2-(diethylaminomethyl)-N-methylaniline
CID 23009383
1-(2-bromophenyl)-N-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)methanamine
CID 104557368

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine?
The IUPAC name of N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine (CID 20825924) is N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine is [CH2-][NH+]1CCc2c(CN(CC)CC)cccc2C1.
What is the InChIKey of N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine?
The InChIKey is BUBCEPGLDAPTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-4-17(5-2)12-14-8-6-7-13-11-16(3)10-9-15(13)14/h6-8,16H,3-5,9-12H2,1-2H3.
What are the key properties of N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine?
N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine has a molecular weight of 232.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)methyl]ethanamine is sourced from PubChem (CID 20825924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).