1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H23ClN2 — CID 113378837

IUPAC1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1cc(CCl)cc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C16H23ClN2/c1-12-9-13(11-17)10-16(18-12)19-8-4-6-14-5-2-3-7-15(14)19/h9-10,14-15H,2-8,11H2,1H3
InChIKeyGODRMRYHQYVROZ-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.29
Rot. Bonds2

About 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 113378837) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID113378837
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1cc(CCl)cc(N2CCCC3CCCCC32)n1
InChIInChI=1S/C16H23ClN2/c1-12-9-13(11-17)10-16(18-12)19-8-4-6-14-5-2-3-7-15(14)19/h9-10,14-15H,2-8,11H2,1H3
InChIKeyGODRMRYHQYVROZ-UHFFFAOYSA-N
XLogP4.29
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

1-(2-chloro-6-methylpyrimidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65324380
4-(2-cyclopentylpyrrolidin-1-yl)-6-methylpyrimidin-2-amine
CID 47299157
(4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727193
(4aR,8aR)-1-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727533
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 78989317
2-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyridin-4-amine
CID 104918926
(4aR,8aR)-1-(2-tert-butyl-6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727530
2-[4-(chloromethyl)-6-methyl-2-pyridinyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 113378870
2-(2,6-dimethylpyrimidin-4-yl)-2-azabicyclo[4.1.0]heptane
CID 126817544
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-N-propylpyrimidin-4-amine
CID 80775506
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 83184745
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-ethyl-N-methylpyrimidin-4-amine
CID 80942504

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 113378837) is 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Cc1cc(CCl)cc(N2CCCC3CCCCC32)n1.
What is the InChIKey of 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is GODRMRYHQYVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-12-9-13(11-17)10-16(18-12)19-8-4-6-14-5-2-3-7-15(14)19/h9-10,14-15H,2-8,11H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 278.83 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 113378837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).