N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid

C16H22BrNO6 — CID 2924391

IUPACN-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrNO2.C2H2O4/c1-3-6-16-7-8-17-9-10-18-14-5-4-12(2)11-13(14)15;3-1(4)2(5)6/h3-5,11,16H,1,6-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyUPANCDVQNLFPIV-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.08
Rot. Bonds9

About N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid

N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid (PubChem CID 2924391) has the molecular formula C16H22BrNO6 and a molecular weight of 404.26 g/mol. Its IUPAC name is N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
PubChem CID2924391
Molecular FormulaC16H22BrNO6
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC NameN-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
SMILESC=CCNCCOCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H20BrNO2.C2H2O4/c1-3-6-16-7-8-17-9-10-18-14-5-4-12(2)11-13(14)15;3-1(4)2(5)6/h3-5,11,16H,1,6-10H2,2H3;(H,3,4)(H,5,6)
InChIKeyUPANCDVQNLFPIV-UHFFFAOYSA-N
XLogP2.08
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid (CID 2924391) is N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid is C=CCNCCOCCOc1ccc(C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
The InChIKey is UPANCDVQNLFPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2.C2H2O4/c1-3-6-16-7-8-17-9-10-18-14-5-4-12(2)11-13(14)15;3-1(4)2(5)6/h3-5,11,16H,1,6-10H2,2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid?
N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid has a molecular weight of 404.26 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-bromo-4-methylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid is sourced from PubChem (CID 2924391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).