7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine

C12H23ClN2 — CID 168735170

IUPAC7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine
SMILESCC(C)(C)N1CCC2CCNC(Cl)C2C1
InChIInChI=1S/C12H23ClN2/c1-12(2,3)15-7-5-9-4-6-14-11(13)10(9)8-15/h9-11,14H,4-8H2,1-3H3
InChIKeyFTIFVWDUFKSVGH-UHFFFAOYSA-N
MW230.78 g/mol
LogP2.28
Rot. Bonds

About 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine

7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine (PubChem CID 168735170) has the molecular formula C12H23ClN2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine.

Molecular Properties

Compound Name7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine
PubChem CID168735170
Molecular FormulaC12H23ClN2
Molecular Weight230.78 g/mol
Exact Mass230.15
IUPAC Name7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine
SMILESCC(C)(C)N1CCC2CCNC(Cl)C2C1
InChIInChI=1S/C12H23ClN2/c1-12(2,3)15-7-5-9-4-6-14-11(13)10(9)8-15/h9-11,14H,4-8H2,1-3H3
InChIKeyFTIFVWDUFKSVGH-UHFFFAOYSA-N
XLogP2.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine?
The IUPAC name of 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine (CID 168735170) is 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine.
What is the SMILES notation for 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine?
The canonical SMILES for 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine is CC(C)(C)N1CCC2CCNC(Cl)C2C1.
What is the InChIKey of 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine?
The InChIKey is FTIFVWDUFKSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2/c1-12(2,3)15-7-5-9-4-6-14-11(13)10(9)8-15/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine?
7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine has a molecular weight of 230.78 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-chloro-2,3,4,4a,5,6,8,8a-octahydro-1H-2,7-naphthyridine is sourced from PubChem (CID 168735170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).