2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid

C13H17BrClNO5 — CID 2935678

IUPAC2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCc1cc(Cl)c(OCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H15BrClNO.C2H2O4/c1-8-6-9(12)11(10(13)7-8)15-5-4-14(2)3;3-1(4)2(5)6/h6-7H,4-5H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRDUVKXBKTFXRAA-UHFFFAOYSA-N
MW382.64 g/mol
LogP2.51
Rot. Bonds4

About 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid

2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid (PubChem CID 2935678) has the molecular formula C13H17BrClNO5 and a molecular weight of 382.64 g/mol. Its IUPAC name is 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
PubChem CID2935678
Molecular FormulaC13H17BrClNO5
Molecular Weight382.64 g/mol
Exact Mass381.00
IUPAC Name2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCc1cc(Cl)c(OCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H15BrClNO.C2H2O4/c1-8-6-9(12)11(10(13)7-8)15-5-4-14(2)3;3-1(4)2(5)6/h6-7H,4-5H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRDUVKXBKTFXRAA-UHFFFAOYSA-N
XLogP2.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2184438
N-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]prop-2-en-1-amine;oxalic acid
CID 2924440
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
3-(2-bromo-6-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine;oxalic acid
CID 2924197
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]piperazine;oxalic acid
CID 2944706
2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2934516
4-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]morpholine;oxalic acid
CID 2924016
2-(2-bromo-6-chloro-4-methylphenoxy)acetohydrazide
CID 54793109
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181881
2-(3-chloro-2,5-dimethylphenoxy)-N,N-dimethylethanamine
CID 164836094

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid (CID 2935678) is 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid is Cc1cc(Cl)c(OCCN(C)C)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is RDUVKXBKTFXRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO.C2H2O4/c1-8-6-9(12)11(10(13)7-8)15-5-4-14(2)3;3-1(4)2(5)6/h6-7H,4-5H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 382.64 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2935678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).