N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine

C15H20ClN3 — CID 133381320

IUPACN-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H20ClN3/c1-3-19(4-2)10-9-17-14-11-12-7-5-6-8-13(12)15(16)18-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyCLZYVNOJFXDAKP-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.64
Rot. Bonds6

About N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine

N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 133381320) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID133381320
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC NameN-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H20ClN3/c1-3-19(4-2)10-9-17-14-11-12-7-5-6-8-13(12)15(16)18-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyCLZYVNOJFXDAKP-UHFFFAOYSA-N
XLogP3.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-N-(2-methylsulfanylethyl)isoquinolin-3-amine
CID 133391738
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 133387627
N',N'-diethyl-N-quinolin-2-ylethane-1,2-diamine
CID 29034391
[4-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]phenyl]methanol
CID 133455351
2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
CID 133383027
1-chloro-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]isoquinolin-3-amine
CID 133323288
N-(2-chloroquinazolin-4-yl)-N',N'-diethylethane-1,2-diamine;hydrochloride
CID 21412321
2-N,9-N-bis[2-(diethylamino)ethyl]-1,10-phenanthroline-2,9-diamine
CID 100984113
bis(N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
CID 67663947
N',N'-diethyl-N-(4-methylquinolin-2-yl)propane-1,3-diamine;hydrate;dihydrochloride
CID 67663946
6-N-[2-(diethylamino)ethyl]pyridine-2,6-diamine
CID 10856706
4-N-[2-(diethylamino)ethyl]-6-N-ethylpyrimidine-2,4,6-triamine
CID 80770310

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine (CID 133381320) is N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1cc2ccccc2c(Cl)n1.
What is the InChIKey of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is CLZYVNOJFXDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-3-19(4-2)10-9-17-14-11-12-7-5-6-8-13(12)15(16)18-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine?
N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 277.80 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 133381320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).