3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid

C14H19BrClNO6 — CID 2922897

IUPAC3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
SMILESCOCCNCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO2.C2H2O4/c1-16-8-6-15-5-2-7-17-12-4-3-10(13)9-11(12)14;3-1(4)2(5)6/h3-4,9,15H,2,5-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyCFKXUHOCIBEGHW-UHFFFAOYSA-N
MW412.66 g/mol
LogP2.26
Rot. Bonds8

About 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid

3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid (PubChem CID 2922897) has the molecular formula C14H19BrClNO6 and a molecular weight of 412.66 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
PubChem CID2922897
Molecular FormulaC14H19BrClNO6
Molecular Weight412.66 g/mol
Exact Mass411.01
IUPAC Name3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
SMILESCOCCNCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO2.C2H2O4/c1-16-8-6-15-5-2-7-17-12-4-3-10(13)9-11(12)14;3-1(4)2(5)6/h3-4,9,15H,2,5-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyCFKXUHOCIBEGHW-UHFFFAOYSA-N
XLogP2.26
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
The IUPAC name of 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid (CID 2922897) is 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid.
What is the SMILES notation for 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
The canonical SMILES for 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid is COCCNCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
The InChIKey is CFKXUHOCIBEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2.C2H2O4/c1-16-8-6-15-5-2-7-17-12-4-3-10(13)9-11(12)14;3-1(4)2(5)6/h3-4,9,15H,2,5-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid?
3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid has a molecular weight of 412.66 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid is sourced from PubChem (CID 2922897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).