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

C17H25ClN2 — CID 102727327

IUPAC1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25ClN2/c1-19-12-14-11-15(18)8-9-17(14)20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11,13,16,19H,2-7,10,12H2,1H3/t13-,16-/m1/s1
InChIKeyOVGMJWRDHMSMCQ-CZUORRHYSA-N
MW292.85 g/mol
LogP4.22
Rot. Bonds3

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

1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine (PubChem CID 102727327) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine
PubChem CID102727327
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H25ClN2/c1-19-12-14-11-15(18)8-9-17(14)20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11,13,16,19H,2-7,10,12H2,1H3/t13-,16-/m1/s1
InChIKeyOVGMJWRDHMSMCQ-CZUORRHYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]-5-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine (CID 102727327) is 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1N1CCC[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]-5-chlorophenyl]-N-methylmethanamine?
The InChIKey is OVGMJWRDHMSMCQ-CZUORRHYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-19-12-14-11-15(18)8-9-17(14)20-10-4-6-13-5-2-3-7-16(13)20/h8-9,11,13,16,19H,2-7,10,12H2,1H3/t13-,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]-5-chlorophenyl]-N-methylmethanamine?
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-chlorophenyl]-N-methylmethanamine has a molecular weight of 292.85 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 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]-5-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 102727327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).