3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

C13H18ClNO5 — CID 2934928

IUPAC3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCOc1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H16ClNO.C2H2O4/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11;3-1(4)2(5)6/h3,5-6,9H,4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAYSBJZFPLNHYFZ-UHFFFAOYSA-N
MW303.74 g/mol
LogP1.83
Rot. Bonds5

About 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid

3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (PubChem CID 2934928) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
PubChem CID2934928
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Name3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCOc1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H16ClNO.C2H2O4/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11;3-1(4)2(5)6/h3,5-6,9H,4,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAYSBJZFPLNHYFZ-UHFFFAOYSA-N
XLogP1.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 51.83
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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Related Compounds

(+-)-2-(3-Chlorophenoxy)propionic acid
CID 7542
Meclofenoxate
CID 4039
3-Chlorophenoxyacetic acid
CID 11497
Meclofenoxate Hydrochloride
CID 19379
[4-(2-Fluorophenoxy)butyl]dimethylamine oxalate
CID 2935506
[4-(4-Chlorophenoxy)-2-butyn-1-yl]isopropylamine oxalate
CID 2961051
1-[4-(4-Chlorophenoxy)-2-butyn-1-yl]pyrrolidine oxalate
CID 2961328
4-[4-(4-Chlorophenoxy)-2-butyn-1-yl]morpholine oxalate
CID 2961620
1-[4-(4-Chlorophenoxy)butyl]piperidine;oxalic acid
CID 24761474
1-(3-Phenoxypropyl)pyrrolidine oxalate
CID 2841432
2,4-D triethylammonium salt
CID 62454
4-[2-(3-Chlorophenoxy)ethyl]morpholine ethanedioate
CID 644755

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid (CID 2934928) is 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is CN(C)CCCOc1cccc(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
The InChIKey is AYSBJZFPLNHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO.C2H2O4/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11;3-1(4)2(5)6/h3,5-6,9H,4,7-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid?
3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid has a molecular weight of 303.74 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-N,N-dimethylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2934928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).