[6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

C23H29NO4 — CID 66626163

IUPAC[6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(N)c(C2CCc3cc(OC(=O)C(C)(C)C)ccc3C2)cc1OC
InChIInChI=1S/C23H29NO4/c1-23(2,3)22(25)28-17-9-8-14-10-16(7-6-15(14)11-17)18-12-20(26-4)21(27-5)13-19(18)24/h8-9,11-13,16H,6-7,10,24H2,1-5H3
InChIKeyVSQIAUYBUVZILT-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.51
Rot. Bonds4

About [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate

[6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 66626163) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID66626163
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCOc1cc(N)c(C2CCc3cc(OC(=O)C(C)(C)C)ccc3C2)cc1OC
InChIInChI=1S/C23H29NO4/c1-23(2,3)22(25)28-17-9-8-14-10-16(7-6-15(14)11-17)18-12-20(26-4)21(27-5)13-19(18)24/h8-9,11-13,16H,6-7,10,24H2,1-5H3
InChIKeyVSQIAUYBUVZILT-UHFFFAOYSA-N
XLogP4.51
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 66626163) is [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is COc1cc(N)c(C2CCc3cc(OC(=O)C(C)(C)C)ccc3C2)cc1OC.
What is the InChIKey of [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is VSQIAUYBUVZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-23(2,3)22(25)28-17-9-8-14-10-16(7-6-15(14)11-17)18-12-20(26-4)21(27-5)13-19(18)24/h8-9,11-13,16H,6-7,10,24H2,1-5H3.
What are the key properties of [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate?
[6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 383.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66626163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).