2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate

C13H14ClN3O2 — CID 112617841

IUPAC2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
SMILESNC(=O)OCCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C13H14ClN3O2/c14-11-4-3-9(8-16-6-7-19-13(15)18)12-10(11)2-1-5-17-12/h1-5,16H,6-8H2,(H2,15,18)
InChIKeyPNVUPDGDSVMFLF-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.07
Rot. Bonds5

About 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate

2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate (PubChem CID 112617841) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
PubChem CID112617841
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate
SMILESNC(=O)OCCNCc1ccc(Cl)c2cccnc12
InChIInChI=1S/C13H14ClN3O2/c14-11-4-3-9(8-16-6-7-19-13(15)18)12-10(11)2-1-5-17-12/h1-5,16H,6-8H2,(H2,15,18)
InChIKeyPNVUPDGDSVMFLF-UHFFFAOYSA-N
XLogP2.07
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.07
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 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate?
The IUPAC name of 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate (CID 112617841) is 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate.
What is the SMILES notation for 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate?
The canonical SMILES for 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate is NC(=O)OCCNCc1ccc(Cl)c2cccnc12.
What is the InChIKey of 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate?
The InChIKey is PNVUPDGDSVMFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-11-4-3-9(8-16-6-7-19-13(15)18)12-10(11)2-1-5-17-12/h1-5,16H,6-8H2,(H2,15,18).
What are the key properties of 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate?
2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate has a molecular weight of 279.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloroquinolin-8-yl)methylamino]ethyl carbamate is sourced from PubChem (CID 112617841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).