(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as tametralines. These are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton.

Tametralines

Organic compounds

Benzenoids

Tetralins

Tametralines

Calculated Property

kind Value Source
logP 5.06 ALOGPS
logS -6.3 ALOGPS
Water Solubility 1.45e-04 g/l ALOGPS
logP 5.15 ChemAxon
IUPAC Name (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine ChemAxon
Traditional IUPAC Name sertraline ChemAxon
Molecular Weight 306.23 ChemAxon
Monoisotopic Weight 305.073804963 ChemAxon
SMILES [H][C@@]1(CC[C@@]([H])(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12)NC ChemAxon
Molecular Formula C17H17Cl2N ChemAxon
InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 ChemAxon
InChIKey InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N ChemAxon
Polar Surface Area (PSA) 12.03 ChemAxon
Refractivity 85.74 ChemAxon
Polarizability 32.44 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 1 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 9.85 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Transporter : in Aquifex aeolicus (strain VF5)