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

C14H19BrClNO5 — CID 2935606

IUPAC4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
SMILESCN(C)CCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO.C2H2O4/c1-15(2)7-3-4-8-16-12-6-5-10(13)9-11(12)14;3-1(4)2(5)6/h5-6,9H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLTWWCCSEIPQLGG-UHFFFAOYSA-N
MW396.67 g/mol
LogP2.98
Rot. Bonds6

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

4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid (PubChem CID 2935606) has the molecular formula C14H19BrClNO5 and a molecular weight of 396.67 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
PubChem CID2935606
Molecular FormulaC14H19BrClNO5
Molecular Weight396.67 g/mol
Exact Mass395.01
IUPAC Name4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
SMILESCN(C)CCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO.C2H2O4/c1-15(2)7-3-4-8-16-12-6-5-10(13)9-11(12)14;3-1(4)2(5)6/h5-6,9H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLTWWCCSEIPQLGG-UHFFFAOYSA-N
XLogP2.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 52.98
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'}

Analyze 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid (CID 2935606) is 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid is CN(C)CCCCOc1ccc(Br)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The InChIKey is LTWWCCSEIPQLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO.C2H2O4/c1-15(2)7-3-4-8-16-12-6-5-10(13)9-11(12)14;3-1(4)2(5)6/h5-6,9H,3-4,7-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid has a molecular weight of 396.67 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2935606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).