N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine

C20H23Cl2N3 — CID 141015697

IUPACN'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine
SMILESCC(NCCCNC1C=Cc2ccccc2N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2N3/c1-14(16-7-9-17(21)18(22)13-16)23-11-4-12-24-20-10-8-15-5-2-3-6-19(15)25-20/h2-3,5-10,13-14,20,23-25H,4,11-12H2,1H3
InChIKeyXYJCWMVMDSZCPE-UHFFFAOYSA-N
MW376.33 g/mol
LogP5.09
Rot. Bonds7

About N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine

N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine (PubChem CID 141015697) has the molecular formula C20H23Cl2N3 and a molecular weight of 376.33 g/mol. Its IUPAC name is N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine
PubChem CID141015697
Molecular FormulaC20H23Cl2N3
Molecular Weight376.33 g/mol
Exact Mass375.13
IUPAC NameN'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine
SMILESCC(NCCCNC1C=Cc2ccccc2N1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2N3/c1-14(16-7-9-17(21)18(22)13-16)23-11-4-12-24-20-10-8-15-5-2-3-6-19(15)25-20/h2-3,5-10,13-14,20,23-25H,4,11-12H2,1H3
InChIKeyXYJCWMVMDSZCPE-UHFFFAOYSA-N
XLogP5.09
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
The IUPAC name of N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine (CID 141015697) is N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine is CC(NCCCNC1C=Cc2ccccc2N1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
The InChIKey is XYJCWMVMDSZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3/c1-14(16-7-9-17(21)18(22)13-16)23-11-4-12-24-20-10-8-15-5-2-3-6-19(15)25-20/h2-3,5-10,13-14,20,23-25H,4,11-12H2,1H3.
What are the key properties of N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine?
N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine has a molecular weight of 376.33 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3,4-dichlorophenyl)ethyl]-N-(1,2-dihydroquinolin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 141015697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).