2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid

C12H16BrNO5 — CID 2935427

IUPAC2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H14BrNO.C2H2O4/c1-12(2)6-7-13-10-5-3-4-9(11)8-10;3-1(4)2(5)6/h3-5,8H,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVJUYZMOIPBZQNI-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.55
Rot. Bonds4

About 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid

2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid (PubChem CID 2935427) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid
PubChem CID2935427
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C10H14BrNO.C2H2O4/c1-12(2)6-7-13-10-5-3-4-9(11)8-10;3-1(4)2(5)6/h3-5,8H,6-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVJUYZMOIPBZQNI-UHFFFAOYSA-N
XLogP1.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.55
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

(3-Bromophenoxy)acetic acid
CID 702285
2-(Morpholin-4-yl)-2-oxoethyl (4-bromophenoxy)acetate
CID 1505704
4-[2-(2-Bromophenoxy)ethyl]morpholine oxalate
CID 2847188
4-[5-(4-Bromophenoxy)pentyl]morpholine;oxalic acid
CID 16187884
4-[5-(2-Bromophenoxy)pentyl]morpholine
CID 16188843
2-(Piperidin-1-YL)ethyl 2-(4-bromophenoxy)acetate hydrochloride
CID 23724247
2-(3-Bromophenoxy)propanoic acid
CID 608101
[2-(3-Bromophenoxy)ethyl]dimethylamine
CID 413371
1-[3-(2-Bromophenoxy)propyl]pyrrolidine oxalate
CID 2843797
1-[4-(4-Bromophenoxy)butyl]-4-methylpiperazine oxalate
CID 2884952
1-[4-(3-Bromophenoxy)butyl]piperidine oxalate
CID 2922788
[4-(3-Bromophenoxy)butyl]isopropylamine oxalate
CID 2923383

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid (CID 2935427) is 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid is CN(C)CCOc1cccc(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is VJUYZMOIPBZQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO.C2H2O4/c1-12(2)6-7-13-10-5-3-4-9(11)8-10;3-1(4)2(5)6/h3-5,8H,6-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid?
2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 334.17 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2935427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).