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

C16H21Cl2N — CID 114064368

IUPAC1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClCc1ccc(N2CCCC3CCCCC32)cc1Cl
InChIInChI=1S/C16H21Cl2N/c17-11-13-7-8-14(10-15(13)18)19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2
InChIKeyMBLYPXYBRZXQOB-UHFFFAOYSA-N
MW298.26 g/mol
LogP5.24
Rot. Bonds2

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

1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 114064368) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID114064368
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESClCc1ccc(N2CCCC3CCCCC32)cc1Cl
InChIInChI=1S/C16H21Cl2N/c17-11-13-7-8-14(10-15(13)18)19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2
InChIKeyMBLYPXYBRZXQOB-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.26
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
CID 102726748
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 102726568
1-(2-chloro-4-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102824033
2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114064463
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile
CID 79930031
1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43628379
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103
1-[2-(chloromethyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320115
1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750360
(4aR,8aR)-1-[4-(chloromethyl)-3-pyridinyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727745
[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-chlorophenyl]methanamine
CID 55153180

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 114064368) is 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is ClCc1ccc(N2CCCC3CCCCC32)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MBLYPXYBRZXQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N/c17-11-13-7-8-14(10-15(13)18)19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2.
What are the key properties of 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 298.26 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 114064368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).