2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid

C12H17Cl2NO3 — CID 159778479

IUPAC2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid
SMILESCN(C)CCCl.O=C(O)COc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO3.C4H10ClN/c9-6-1-3-7(4-2-6)12-5-8(10)11;1-6(2)4-3-5/h1-4H,5H2,(H,10,11);3-4H2,1-2H3
InChIKeyNHAXQXDIBDBILS-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.59
Rot. Bonds5

About 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid

2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid (PubChem CID 159778479) has the molecular formula C12H17Cl2NO3 and a molecular weight of 294.18 g/mol. Its IUPAC name is 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid.

Molecular Properties

Compound Name2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid
PubChem CID159778479
Molecular FormulaC12H17Cl2NO3
Molecular Weight294.18 g/mol
Exact Mass293.06
IUPAC Name2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid
SMILESCN(C)CCCl.O=C(O)COc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO3.C4H10ClN/c9-6-1-3-7(4-2-6)12-5-8(10)11;1-6(2)4-3-5/h1-4H,5H2,(H,10,11);3-4H2,1-2H3
InChIKeyNHAXQXDIBDBILS-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetic acid;ethyl(dimethyl)stannane
CID 174737533
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175
2-(4-chlorophenoxy)acetic acid;(4-chlorophenyl) 2-fluoroacetate
CID 174896750
2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
N-[2-[acetyl-[3-(dimethylamino)propyl]amino]ethyl]-2-(4-chlorophenoxy)acetamide
CID 113053780
chloromethane;2-phenoxyacetic acid
CID 157255542
2-(4-chlorophenoxy)-N-[4-[2-(dimethylamino)ethylamino]phenyl]acetamide
CID 112981318
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
CID 59816693
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid?
The IUPAC name of 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid (CID 159778479) is 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid.
What is the SMILES notation for 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid?
The canonical SMILES for 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid is CN(C)CCCl.O=C(O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid?
The InChIKey is NHAXQXDIBDBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3.C4H10ClN/c9-6-1-3-7(4-2-6)12-5-8(10)11;1-6(2)4-3-5/h1-4H,5H2,(H,10,11);3-4H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid?
2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid has a molecular weight of 294.18 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethylethanamine;2-(4-chlorophenoxy)acetic acid is sourced from PubChem (CID 159778479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).