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

C13H18BrNO5 — CID 2934581

IUPAC2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCc1ccc(OCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H16BrNO.C2H2O4/c1-9-4-5-11(10(12)8-9)14-7-6-13(2)3;3-1(4)2(5)6/h4-5,8H,6-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySECKTPIMEPNIOB-UHFFFAOYSA-N
MW348.19 g/mol
LogP1.85
Rot. Bonds4

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

2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid (PubChem CID 2934581) has the molecular formula C13H18BrNO5 and a molecular weight of 348.19 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
PubChem CID2934581
Molecular FormulaC13H18BrNO5
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC Name2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCc1ccc(OCCN(C)C)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H16BrNO.C2H2O4/c1-9-4-5-11(10(12)8-9)14-7-6-13(2)3;3-1(4)2(5)6/h4-5,8H,6-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySECKTPIMEPNIOB-UHFFFAOYSA-N
XLogP1.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 51.85
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-methoxy-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2936004
2-(2-bromo-6-chloro-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2935678
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
2-[3-bromo-4-[2-(dimethylamino)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22685689
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid (CID 2934581) is 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid is Cc1ccc(OCCN(C)C)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is SECKTPIMEPNIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO.C2H2O4/c1-9-4-5-11(10(12)8-9)14-7-6-13(2)3;3-1(4)2(5)6/h4-5,8H,6-7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid?
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 348.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2934581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).