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

C17H25ClN2 — CID 102726748

IUPAC1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
SMILESCC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1Cl
InChIInChI=1S/C17H25ClN2/c1-12(19)15-9-8-14(11-16(15)18)20-10-4-6-13-5-2-3-7-17(13)20/h8-9,11-13,17H,2-7,10,19H2,1H3/t12?,13-,17-/m1/s1
InChIKeyXBBOENODUWPYLT-QQGYXAEISA-N
MW292.85 g/mol
LogP4.52
Rot. Bonds2

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

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine (PubChem CID 102726748) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
PubChem CID102726748
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine
SMILESCC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1Cl
InChIInChI=1S/C17H25ClN2/c1-12(19)15-9-8-14(11-16(15)18)20-10-4-6-13-5-2-3-7-17(13)20/h8-9,11-13,17H,2-7,10,19H2,1H3/t12?,13-,17-/m1/s1
InChIKeyXBBOENODUWPYLT-QQGYXAEISA-N
XLogP4.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R)-1-[3-chloro-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 63368798
1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81199647
1-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114064368
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
(1R)-1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chlorophenyl]ethanamine
CID 65321011
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 102726568
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)phenyl]ethanamine
CID 82750821
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
CID 82751036
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-fluorophenyl]ethanamine
CID 102726753
1-[5-bromo-2-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 82967867
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-propan-2-yloxyaniline
CID 83004516
1-[2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]phenyl]ethanamine
CID 106587278

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine?
The IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine (CID 102726748) is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine.
What is the SMILES notation for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine?
The canonical SMILES for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine is CC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1Cl.
What is the InChIKey of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine?
The InChIKey is XBBOENODUWPYLT-QQGYXAEISA-N. The full InChI is InChI=1S/C17H25ClN2/c1-12(19)15-9-8-14(11-16(15)18)20-10-4-6-13-5-2-3-7-17(13)20/h8-9,11-13,17H,2-7,10,19H2,1H3/t12?,13-,17-/m1/s1.
What are the key properties of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine?
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine has a molecular weight of 292.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-chlorophenyl]ethanamine is sourced from PubChem (CID 102726748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).