1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine

C14H18ClN3O — CID 112617875

IUPAC1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNC(CN)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H18ClN3O/c1-19-8-7-17-13(9-16)11-4-5-12(15)10-3-2-6-18-14(10)11/h2-6,13,17H,7-9,16H2,1H3
InChIKeyPIBWTXXKSWVWMH-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.12
Rot. Bonds6

About 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine

1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 112617875) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID112617875
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNC(CN)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H18ClN3O/c1-19-8-7-17-13(9-16)11-4-5-12(15)10-3-2-6-18-14(10)11/h2-6,13,17H,7-9,16H2,1H3
InChIKeyPIBWTXXKSWVWMH-UHFFFAOYSA-N
XLogP2.12
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine (CID 112617875) is 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine is COCCNC(CN)c1ccc(Cl)c2cccnc12.
What is the InChIKey of 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is PIBWTXXKSWVWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-19-8-7-17-13(9-16)11-4-5-12(15)10-3-2-6-18-14(10)11/h2-6,13,17H,7-9,16H2,1H3.
What are the key properties of 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine?
1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine has a molecular weight of 279.77 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 112617875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).