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

C18H27ClN2 — CID 102727329

IUPACN-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H27ClN2/c1-2-20-13-15-16(19)9-5-11-18(15)21-12-6-8-14-7-3-4-10-17(14)21/h5,9,11,14,17,20H,2-4,6-8,10,12-13H2,1H3/t14-,17-/m1/s1
InChIKeyBIOABLAFDQYNOA-RHSMWYFYSA-N
MW306.88 g/mol
LogP4.61
Rot. Bonds4

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

N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine (PubChem CID 102727329) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine
PubChem CID102727329
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC NameN-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H27ClN2/c1-2-20-13-15-16(19)9-5-11-18(15)21-12-6-8-14-7-3-4-10-17(14)21/h5,9,11,14,17,20H,2-4,6-8,10,12-13H2,1H3/t14-,17-/m1/s1
InChIKeyBIOABLAFDQYNOA-RHSMWYFYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine
CID 102727313
N-[[2-chloro-6-(2-propylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 83055662
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]methanamine
CID 43628404
N-[[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methyl]propan-2-amine
CID 82752937
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]ethanamine
CID 63782406
[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methanol
CID 82750860
N-[[2-chloro-6-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690803
N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-chlorophenyl]methyl]ethanamine
CID 54980827
N-[[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chlorophenyl]methyl]ethanamine
CID 114851923
N-[[2-chloro-6-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 61445797
N-[[2-chloro-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 62888458
N-[[2-fluoro-6-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114065587

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine (CID 102727329) is N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine is CCNCc1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine?
The InChIKey is BIOABLAFDQYNOA-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-2-20-13-15-16(19)9-5-11-18(15)21-12-6-8-14-7-3-4-10-17(14)21/h5,9,11,14,17,20H,2-4,6-8,10,12-13H2,1H3/t14-,17-/m1/s1.
What are the key properties of N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine?
N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine has a molecular weight of 306.88 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine is sourced from PubChem (CID 102727329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).