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

C15H21ClN2 — CID 102727745

IUPAC(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClCc1ccncc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H21ClN2/c16-10-13-7-8-17-11-15(13)18-9-3-5-12-4-1-2-6-14(12)18/h7-8,11-12,14H,1-6,9-10H2/t12-,14-/m1/s1
InChIKeyLRXOVXXEPPOZCH-TZMCWYRMSA-N
MW264.80 g/mol
LogP3.98
Rot. Bonds2

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

(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727745) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727745
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClCc1ccncc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H21ClN2/c16-10-13-7-8-17-11-15(13)18-9-3-5-12-4-1-2-6-14(12)18/h7-8,11-12,14H,1-6,9-10H2/t12-,14-/m1/s1
InChIKeyLRXOVXXEPPOZCH-TZMCWYRMSA-N
XLogP3.98
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-[[3-(2-cyclopentylpyrrolidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 105073329
N-[[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-pyridinyl]methyl]ethanamine
CID 102728438
4-(chloromethyl)-3-(2,3-dimethylpiperidin-1-yl)pyridine
CID 105067424
[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-pyridinyl]methanamine
CID 81247229
1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320115
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-pyridinyl]-N-methylmethanamine
CID 81246932
N-[[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 105074354
1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43628379
1-[3-(chloromethyl)-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65319793
6-(2-cyclopentylpyrrolidin-1-yl)isoquinolin-5-amine
CID 106947950
1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114064368
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 83184745

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727745) is (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is ClCc1ccncc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is LRXOVXXEPPOZCH-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21ClN2/c16-10-13-7-8-17-11-15(13)18-9-3-5-12-4-1-2-6-14(12)18/h7-8,11-12,14H,1-6,9-10H2/t12-,14-/m1/s1.
What are the key properties of (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 264.80 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).