methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate

C13H15NO2 — CID 123727000

IUPACmethyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1N)=CCCC=2
InChIInChI=1S/C13H15NO2/c1-8-7-11(13(15)16-2)12(14)10-6-4-3-5-9(8)10/h5-7H,3-4,14H2,1-2H3
InChIKeyPQUYVVJOEVDKAX-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.72
Rot. Bonds1

About methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate

methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate (PubChem CID 123727000) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate
PubChem CID123727000
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1N)=CCCC=2
InChIInChI=1S/C13H15NO2/c1-8-7-11(13(15)16-2)12(14)10-6-4-3-5-9(8)10/h5-7H,3-4,14H2,1-2H3
InChIKeyPQUYVVJOEVDKAX-UHFFFAOYSA-N
XLogP0.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate (CID 123727000) is methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate is COC(=O)c1cc(C)c2c(c1N)=CCCC=2.
What is the InChIKey of methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate?
The InChIKey is PQUYVVJOEVDKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-7-11(13(15)16-2)12(14)10-6-4-3-5-9(8)10/h5-7H,3-4,14H2,1-2H3.
What are the key properties of methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate?
methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 123727000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).