N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid

C19H23NO5 — CID 2923269

IUPACN-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid
SMILESCc1ccc(OCCNCc2ccccc2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO.C2H2O4/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16;3-1(4)2(5)6/h3-9,12,18H,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRLVDDIKGFIABJY-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.63
Rot. Bonds6

About N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid

N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid (PubChem CID 2923269) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid
PubChem CID2923269
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC NameN-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid
SMILESCc1ccc(OCCNCc2ccccc2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO.C2H2O4/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16;3-1(4)2(5)6/h3-9,12,18H,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRLVDDIKGFIABJY-UHFFFAOYSA-N
XLogP2.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid (CID 2923269) is N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid is Cc1ccc(OCCNCc2ccccc2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid?
The InChIKey is RLVDDIKGFIABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C2H2O4/c1-14-8-9-17(15(2)12-14)19-11-10-18-13-16-6-4-3-5-7-16;3-1(4)2(5)6/h3-9,12,18H,10-11,13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid?
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid has a molecular weight of 345.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,4-dimethylphenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 2923269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).