3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

C14H19BrClNO5 — CID 2935336

IUPAC3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCc1cc(Cl)c(OCCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO.C2H2O4/c1-9-7-10(13)12(11(14)8-9)16-6-4-5-15(2)3;3-1(4)2(5)6/h7-8H,4-6H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIIVSEFZCHWEEHW-UHFFFAOYSA-N
MW396.67 g/mol
LogP2.90
Rot. Bonds5

About 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (PubChem CID 2935336) has the molecular formula C14H19BrClNO5 and a molecular weight of 396.67 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
PubChem CID2935336
Molecular FormulaC14H19BrClNO5
Molecular Weight396.67 g/mol
Exact Mass395.01
IUPAC Name3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCc1cc(Cl)c(OCCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H17BrClNO.C2H2O4/c1-9-7-10(13)12(11(14)8-9)16-6-4-5-15(2)3;3-1(4)2(5)6/h7-8H,4-6H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIIVSEFZCHWEEHW-UHFFFAOYSA-N
XLogP2.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 52.90
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-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (CID 2935336) is 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is Cc1cc(Cl)c(OCCCN(C)C)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The InChIKey is IIVSEFZCHWEEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO.C2H2O4/c1-9-7-10(13)12(11(14)8-9)16-6-4-5-15(2)3;3-1(4)2(5)6/h7-8H,4-6H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid has a molecular weight of 396.67 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2935336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).