N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

C13H23ClN2O — CID 66795223

IUPACN-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESO=C(NCCCCl)N1CCCC2CCCCC21
InChIInChI=1S/C13H23ClN2O/c14-8-4-9-15-13(17)16-10-3-6-11-5-1-2-7-12(11)16/h11-12H,1-10H2,(H,15,17)
InChIKeyRRHHOLVXQLXAMS-UHFFFAOYSA-N
MW258.79 g/mol
LogP2.98
Rot. Bonds3

About N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (PubChem CID 66795223) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
PubChem CID66795223
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC NameN-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESO=C(NCCCCl)N1CCCC2CCCCC21
InChIInChI=1S/C13H23ClN2O/c14-8-4-9-15-13(17)16-10-3-6-11-5-1-2-7-12(11)16/h11-12H,1-10H2,(H,15,17)
InChIKeyRRHHOLVXQLXAMS-UHFFFAOYSA-N
XLogP2.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (CID 66795223) is N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is O=C(NCCCCl)N1CCCC2CCCCC21.
What is the InChIKey of N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The InChIKey is RRHHOLVXQLXAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O/c14-8-4-9-15-13(17)16-10-3-6-11-5-1-2-7-12(11)16/h11-12H,1-10H2,(H,15,17).
What are the key properties of N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide has a molecular weight of 258.79 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 66795223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).