N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

C16H23BrClNO7 — CID 2923920

IUPACN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrClNO3.C2H2O4/c1-18-7-2-5-17-6-8-19-9-10-20-14-4-3-12(16)11-13(14)15;3-1(4)2(5)6/h3-4,11,17H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyIOYYBIQAWIELTJ-UHFFFAOYSA-N
MW456.72 g/mol
LogP2.28
Rot. Bonds11

About N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid

N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (PubChem CID 2923920) has the molecular formula C16H23BrClNO7 and a molecular weight of 456.72 g/mol. Its IUPAC name is N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
PubChem CID2923920
Molecular FormulaC16H23BrClNO7
Molecular Weight456.72 g/mol
Exact Mass455.03
IUPAC NameN-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
SMILESCOCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C14H21BrClNO3.C2H2O4/c1-18-7-2-5-17-6-8-19-9-10-20-14-4-3-12(16)11-13(14)15;3-1(4)2(5)6/h3-4,11,17H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyIOYYBIQAWIELTJ-UHFFFAOYSA-N
XLogP2.28
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.72
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid (CID 2923920) is N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is COCCCNCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
The InChIKey is IOYYBIQAWIELTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO3.C2H2O4/c1-18-7-2-5-17-6-8-19-9-10-20-14-4-3-12(16)11-13(14)15;3-1(4)2(5)6/h3-4,11,17H,2,5-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid?
N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid has a molecular weight of 456.72 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid is sourced from PubChem (CID 2923920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).