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

C16H23ClN2 — CID 102727193

IUPAC(4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1cc(CCl)cnc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23ClN2/c1-12-9-13(10-17)11-18-16(12)19-8-4-6-14-5-2-3-7-15(14)19/h9,11,14-15H,2-8,10H2,1H3/t14-,15-/m1/s1
InChIKeyNOZHXQIGDOFRQO-HUUCEWRRSA-N
MW278.83 g/mol
LogP4.29
Rot. Bonds2

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

(4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727193) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727193
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name(4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1cc(CCl)cnc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23ClN2/c1-12-9-13(10-17)11-18-16(12)19-8-4-6-14-5-2-3-7-15(14)19/h9,11,14-15H,2-8,10H2,1H3/t14-,15-/m1/s1
InChIKeyNOZHXQIGDOFRQO-HUUCEWRRSA-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 (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Launch Full Analysis

Related Compounds

[6-(2-cyclopentylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]methanamine
CID 80636209
1-[6-(2-cyclopentylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80636278
[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-3-pyridinyl]methanamine
CID 82749684
N-[[6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80638431
N-[[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 82752931
1-[4-(chloromethyl)-6-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 113378837
5-(bromomethyl)-3-methyl-2-(2-methylpiperidin-1-yl)pyridine
CID 107078920
N-[[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chloro-3-pyridinyl]methyl]ethanamine
CID 102728376
1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
CID 80629257
1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 114034780
5-(bromomethyl)-2-(2,3-dimethylpiperidin-1-yl)-3-methylpyridine
CID 107082704
2-methyl-N-[[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 80629769

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727193) is (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Cc1cc(CCl)cnc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is NOZHXQIGDOFRQO-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-12-9-13(10-17)11-18-16(12)19-8-4-6-14-5-2-3-7-15(14)19/h9,11,14-15H,2-8,10H2,1H3/t14-,15-/m1/s1.
What are the key properties of (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[5-(chloromethyl)-3-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 (4aR,8aR)-1-[5-(chloromethyl)-3-methyl-2-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).