1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid

C20H21NO3 — CID 139256069

IUPAC1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid
SMILESCOc1ccc(C(C)N)cc1.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C11H8O2.C9H13NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-7(10)8-3-5-9(11-2)6-4-8/h1-7H,(H,12,13);3-7H,10H2,1-2H3
InChIKeyOBAAGERHDZMANW-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.25
Rot. Bonds3

About 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid

1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid (PubChem CID 139256069) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid
PubChem CID139256069
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid
SMILESCOc1ccc(C(C)N)cc1.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C11H8O2.C9H13NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-7(10)8-3-5-9(11-2)6-4-8/h1-7H,(H,12,13);3-7H,10H2,1-2H3
InChIKeyOBAAGERHDZMANW-UHFFFAOYSA-N
XLogP4.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid (CID 139256069) is 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid is COc1ccc(C(C)N)cc1.O=C(O)c1ccc2ccccc2c1.
What is the InChIKey of 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid?
The InChIKey is OBAAGERHDZMANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C9H13NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-7(10)8-3-5-9(11-2)6-4-8/h1-7H,(H,12,13);3-7H,10H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid?
1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid is sourced from PubChem (CID 139256069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).