3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C12H15NO3 — CID 84686649

IUPAC3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCOc1c(N)cc(C(=O)O)c2c1CCCC2
InChIInChI=1S/C12H15NO3/c1-16-11-8-5-3-2-4-7(8)9(12(14)15)6-10(11)13/h6H,2-5,13H2,1H3,(H,14,15)
InChIKeyFIBMFKIVXRKTEB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.85
Rot. Bonds2

About 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 84686649) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID84686649
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCOc1c(N)cc(C(=O)O)c2c1CCCC2
InChIInChI=1S/C12H15NO3/c1-16-11-8-5-3-2-4-7(8)9(12(14)15)6-10(11)13/h6H,2-5,13H2,1H3,(H,14,15)
InChIKeyFIBMFKIVXRKTEB-UHFFFAOYSA-N
XLogP1.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 84686649) is 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is COc1c(N)cc(C(=O)O)c2c1CCCC2.
What is the InChIKey of 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is FIBMFKIVXRKTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-11-8-5-3-2-4-7(8)9(12(14)15)6-10(11)13/h6H,2-5,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 84686649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).