N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid

C21H27NO7 — CID 2922259

IUPACN-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid
SMILESCCOc1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO3.C2H2O4/c1-2-22-18-10-6-7-11-19(18)23-15-14-21-13-12-20-16-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-11,20H,2,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyRIUJAPMTRJPZDR-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.43
Rot. Bonds11

About N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid

N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid (PubChem CID 2922259) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid
PubChem CID2922259
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC NameN-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid
SMILESCCOc1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO3.C2H2O4/c1-2-22-18-10-6-7-11-19(18)23-15-14-21-13-12-20-16-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-11,20H,2,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyRIUJAPMTRJPZDR-UHFFFAOYSA-N
XLogP2.43
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine
CID 2296532
methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2935639
N-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]-2-methoxyethanamine
CID 2280426
N-benzyl-2-(2-propoxyphenoxy)ethanamine
CID 62573087
2-(2-ethoxyphenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39392014
2-[2-(benzylamino)ethoxy]-N-ethylethanamine
CID 18338934
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
N-benzyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450220
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
CID 2935371
N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869779
N'-benzyl-N-(2-propoxyethyl)ethane-1,2-diamine
CID 131209291

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid (CID 2922259) is N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid is CCOc1ccccc1OCCOCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid?
The InChIKey is RIUJAPMTRJPZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3.C2H2O4/c1-2-22-18-10-6-7-11-19(18)23-15-14-21-13-12-20-16-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-11,20H,2,12-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid?
N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid has a molecular weight of 405.45 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid is sourced from PubChem (CID 2922259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).