N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine

C14H22N4 — CID 67792416

IUPACN'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cccc2c1C=CN(CCN)C2
InChIInChI=1S/C14H22N4/c1-16-7-8-17-14-4-2-3-12-11-18(10-6-15)9-5-13(12)14/h2-5,9,16-17H,6-8,10-11,15H2,1H3
InChIKeyJQHZRLDNGSOYAV-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.06
Rot. Bonds6

About N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine

N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine (PubChem CID 67792416) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine
PubChem CID67792416
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine
SMILESCNCCNc1cccc2c1C=CN(CCN)C2
InChIInChI=1S/C14H22N4/c1-16-7-8-17-14-4-2-3-12-11-18(10-6-15)9-5-13(12)14/h2-5,9,16-17H,6-8,10-11,15H2,1H3
InChIKeyJQHZRLDNGSOYAV-UHFFFAOYSA-N
XLogP1.06
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine (CID 67792416) is N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine is CNCCNc1cccc2c1C=CN(CCN)C2.
What is the InChIKey of N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine?
The InChIKey is JQHZRLDNGSOYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-16-7-8-17-14-4-2-3-12-11-18(10-6-15)9-5-13(12)14/h2-5,9,16-17H,6-8,10-11,15H2,1H3.
What are the key properties of N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine?
N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine has a molecular weight of 246.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethyl)-1H-isoquinolin-5-yl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 67792416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).