trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine

C26H35NO2 — CID 118899943

IUPACtrans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine
SMILESCC[C@@]1(N)CC[C@H](c2ccc3c(c2)CCC(CCOc2cccc(OC)c2)C3)C1
InChIInChI=1S/C26H35NO2/c1-3-26(27)13-11-23(18-26)22-10-9-20-15-19(7-8-21(20)16-22)12-14-29-25-6-4-5-24(17-25)28-2/h4-6,9-10,16-17,19,23H,3,7-8,11-15,18,27H2,1-2H3/t19?,23-,26+/m0/s1
InChIKeyUDXYTXIAZSSAEK-FKDJRHAXSA-N
MW393.57 g/mol
LogP5.64
Rot. Bonds7

About trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine

trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine (PubChem CID 118899943) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine
PubChem CID118899943
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Nametrans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine
SMILESCC[C@@]1(N)CC[C@H](c2ccc3c(c2)CCC(CCOc2cccc(OC)c2)C3)C1
InChIInChI=1S/C26H35NO2/c1-3-26(27)13-11-23(18-26)22-10-9-20-15-19(7-8-21(20)16-22)12-14-29-25-6-4-5-24(17-25)28-2/h4-6,9-10,16-17,19,23H,3,7-8,11-15,18,27H2,1-2H3/t19?,23-,26+/m0/s1
InChIKeyUDXYTXIAZSSAEK-FKDJRHAXSA-N
XLogP5.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
The IUPAC name of trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine (CID 118899943) is trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine.
What is the SMILES notation for trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
The canonical SMILES for trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine is CC[C@@]1(N)CC[C@H](c2ccc3c(c2)CCC(CCOc2cccc(OC)c2)C3)C1.
What is the InChIKey of trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
The InChIKey is UDXYTXIAZSSAEK-FKDJRHAXSA-N. The full InChI is InChI=1S/C26H35NO2/c1-3-26(27)13-11-23(18-26)22-10-9-20-15-19(7-8-21(20)16-22)12-14-29-25-6-4-5-24(17-25)28-2/h4-6,9-10,16-17,19,23H,3,7-8,11-15,18,27H2,1-2H3/t19?,23-,26+/m0/s1.
What are the key properties of trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine?
trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine has a molecular weight of 393.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-ethyl-3-[6-[2-(3-methoxyphenoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentan-1-amine is sourced from PubChem (CID 118899943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).