N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid

C22H23NO5 — CID 2922977

IUPACN-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid
SMILESCN(CCOc1cccc2ccccc12)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H21NO.C2H2O4/c1-21(16-17-8-3-2-4-9-17)14-15-22-20-13-7-11-18-10-5-6-12-19(18)20;3-1(4)2(5)6/h2-13H,14-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyMFOKTLSBAOSGEW-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.51
Rot. Bonds6

About N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid

N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid (PubChem CID 2922977) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid
PubChem CID2922977
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC NameN-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid
SMILESCN(CCOc1cccc2ccccc12)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H21NO.C2H2O4/c1-21(16-17-8-3-2-4-9-17)14-15-22-20-13-7-11-18-10-5-6-12-19(18)20;3-1(4)2(5)6/h2-13H,14-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyMFOKTLSBAOSGEW-UHFFFAOYSA-N
XLogP3.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid (CID 2922977) is N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid is CN(CCOc1cccc2ccccc12)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid?
The InChIKey is MFOKTLSBAOSGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.C2H2O4/c1-21(16-17-8-3-2-4-9-17)14-15-22-20-13-7-11-18-10-5-6-12-19(18)20;3-1(4)2(5)6/h2-13H,14-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid?
N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid has a molecular weight of 381.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-naphthalen-1-yloxyethanamine;oxalic acid is sourced from PubChem (CID 2922977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).