1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C14H19ClN2 — CID 102824033

IUPAC1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1cc(N2CCCC3CCCCC32)ccn1
InChIInChI=1S/C14H19ClN2/c15-14-10-12(7-8-16-14)17-9-3-5-11-4-1-2-6-13(11)17/h7-8,10-11,13H,1-6,9H2
InChIKeySYNXVZYSGUSSAZ-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.89
Rot. Bonds1

About 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102824033) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102824033
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClc1cc(N2CCCC3CCCCC32)ccn1
InChIInChI=1S/C14H19ClN2/c15-14-10-12(7-8-16-14)17-9-3-5-11-4-1-2-6-13(11)17/h7-8,10-11,13H,1-6,9H2
InChIKeySYNXVZYSGUSSAZ-UHFFFAOYSA-N
XLogP3.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pyridine-2-carboxylic acid
CID 102726689
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-pyridinyl]methanamine
CID 65319251
1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750360
2-chloro-4-(2-ethylpyrrolidin-1-yl)pyridine
CID 102824042
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyridine-2-carboximidamide
CID 62926493
(4aR,8aS)-1-(6-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129367185
[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol
CID 102824406
2-chloro-4-(2-propylpiperidin-1-yl)pyridine
CID 104577128
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 65324755
1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114064368
(4aS,8aR)-1-(3-chloropyrazin-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 129413710
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
CID 102726748

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102824033) is 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Clc1cc(N2CCCC3CCCCC32)ccn1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is SYNXVZYSGUSSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-14-10-12(7-8-16-14)17-9-3-5-11-4-1-2-6-13(11)17/h7-8,10-11,13H,1-6,9H2.
What are the key properties of 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 250.77 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102824033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).