3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

C13H17BrClNO5 — CID 2935903

IUPAC3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C11H15BrClNO.C2H2O4/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12;3-1(4)2(5)6/h4-5,8H,3,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJSKDTGSLNPQVQS-UHFFFAOYSA-N
MW382.64 g/mol
LogP2.59
Rot. Bonds5

About 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (PubChem CID 2935903) has the molecular formula C13H17BrClNO5 and a molecular weight of 382.64 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
PubChem CID2935903
Molecular FormulaC13H17BrClNO5
Molecular Weight382.64 g/mol
Exact Mass381.00
IUPAC Name3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C11H15BrClNO.C2H2O4/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12;3-1(4)2(5)6/h4-5,8H,3,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJSKDTGSLNPQVQS-UHFFFAOYSA-N
XLogP2.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (CID 2935903) is 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is CN(C)CCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The InChIKey is JSKDTGSLNPQVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO.C2H2O4/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12;3-1(4)2(5)6/h4-5,8H,3,6-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid has a molecular weight of 382.64 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2935903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).