N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid

C15H22BrNO7 — CID 2869779

IUPACN-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
SMILESCOCCNCCOCCOc1ccccc1Br.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO3.C2H2O4/c1-16-8-6-15-7-9-17-10-11-18-13-5-3-2-4-12(13)14;3-1(4)2(5)6/h2-5,15H,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyCSRUFPAELYRHTR-UHFFFAOYSA-N
MW408.25 g/mol
LogP1.24
Rot. Bonds10

About N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid

N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid (PubChem CID 2869779) has the molecular formula C15H22BrNO7 and a molecular weight of 408.25 g/mol. Its IUPAC name is N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
PubChem CID2869779
Molecular FormulaC15H22BrNO7
Molecular Weight408.25 g/mol
Exact Mass407.06
IUPAC NameN-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
SMILESCOCCNCCOCCOc1ccccc1Br.O=C(O)C(=O)O
InChIInChI=1S/C13H20BrNO3.C2H2O4/c1-16-8-6-15-7-9-17-10-11-18-13-5-3-2-4-12(13)14;3-1(4)2(5)6/h2-5,15H,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyCSRUFPAELYRHTR-UHFFFAOYSA-N
XLogP1.24
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.24
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-[2-[2-(2-ethoxyphenoxy)ethoxy]ethyl]-2-methoxyethanamine
CID 2280426
N-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869912
N-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2923315
1-bromo-2-(2-methoxyethoxymethoxy)benzene
CID 16655302
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine;oxalic acid
CID 2922259
3-methoxy-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-1-amine
CID 2298387
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
N-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2922716
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
N-[2-(2-methoxyethoxy)ethyl]-3-phenoxypropan-1-amine
CID 62937995
N-[2-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923884

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid?
The IUPAC name of N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid (CID 2869779) is N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid is COCCNCCOCCOc1ccccc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid?
The InChIKey is CSRUFPAELYRHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3.C2H2O4/c1-16-8-6-15-7-9-17-10-11-18-13-5-3-2-4-12(13)14;3-1(4)2(5)6/h2-5,15H,6-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid?
N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid has a molecular weight of 408.25 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid is sourced from PubChem (CID 2869779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).