ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate

C16H23NO2 — CID 19386069

IUPACethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CN)C2
InChIInChI=1S/C16H23NO2/c1-2-19-16(18)8-5-12-3-6-15-10-13(11-17)4-7-14(15)9-12/h3,6,9,13H,2,4-5,7-8,10-11,17H2,1H3
InChIKeyQNSGVQMFMWHVAC-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.25
Rot. Bonds5

About ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate

ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 19386069) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate
PubChem CID19386069
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Nameethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CN)C2
InChIInChI=1S/C16H23NO2/c1-2-19-16(18)8-5-12-3-6-15-10-13(11-17)4-7-14(15)9-12/h3,6,9,13H,2,4-5,7-8,10-11,17H2,1H3
InChIKeyQNSGVQMFMWHVAC-UHFFFAOYSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate (CID 19386069) is ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)CCC(CN)C2.
What is the InChIKey of ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is QNSGVQMFMWHVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-19-16(18)8-5-12-3-6-15-10-13(11-17)4-7-14(15)9-12/h3,6,9,13H,2,4-5,7-8,10-11,17H2,1H3.
What are the key properties of ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate?
ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 261.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 19386069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).