3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone

C17H22ClNO — CID 43628135

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
SMILESO=C(c1cccc(CCl)c1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22ClNO/c18-12-13-5-3-7-15(11-13)17(20)19-10-4-8-14-6-1-2-9-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2
InChIKeyGVTDJJPQZHEZAS-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.22
Rot. Bonds2

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone (PubChem CID 43628135) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
PubChem CID43628135
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
SMILESO=C(c1cccc(CCl)c1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22ClNO/c18-12-13-5-3-7-15(11-13)17(20)19-10-4-8-14-6-1-2-9-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2
InChIKeyGVTDJJPQZHEZAS-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.22
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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 51958382
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(2-aminoethyl)phenyl]methanone
CID 82746772
[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886997
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 65324734
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
CID 58210767

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone (CID 43628135) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone is O=C(c1cccc(CCl)c1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone?
The InChIKey is GVTDJJPQZHEZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c18-12-13-5-3-7-15(11-13)17(20)19-10-4-8-14-6-1-2-9-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone has a molecular weight of 291.82 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone is sourced from PubChem (CID 43628135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).