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

C18H25NO — CID 102726715

IUPAC1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H25NO/c1-2-18(20)15-10-4-6-12-17(15)19-13-7-9-14-8-3-5-11-16(14)19/h4,6,10,12,14,16H,2-3,5,7-9,11,13H2,1H3/t14-,16-/m1/s1
InChIKeyKHCZQLFGZPZSDL-GDBMZVCRSA-N
MW271.40 g/mol
LogP4.44
Rot. Bonds3

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

1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one (PubChem CID 102726715) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one
PubChem CID102726715
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H25NO/c1-2-18(20)15-10-4-6-12-17(15)19-13-7-9-14-8-3-5-11-16(14)19/h4,6,10,12,14,16H,2-3,5,7-9,11,13H2,1H3/t14-,16-/m1/s1
InChIKeyKHCZQLFGZPZSDL-GDBMZVCRSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one with MolForge

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Related Compounds

1-[2-(2-methylazepan-1-yl)phenyl]propan-1-one
CID 112677458
1-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]propan-1-one
CID 112677416
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]benzenecarbothioamide
CID 102726420
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
2-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76928015
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
CID 102726702
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one
CID 115938932
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)phenyl]methyl]propan-1-amine
CID 43628414
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]-N-methylpropan-1-amine
CID 102726801
1-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]propan-1-one
CID 115994624

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one (CID 102726715) is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one is CCC(=O)c1ccccc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one?
The InChIKey is KHCZQLFGZPZSDL-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25NO/c1-2-18(20)15-10-4-6-12-17(15)19-13-7-9-14-8-3-5-11-16(14)19/h4,6,10,12,14,16H,2-3,5,7-9,11,13H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one?
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one has a molecular weight of 271.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 102726715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).