2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate

C15H22ClNO3 — CID 169177778

IUPAC2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCCN(C)C
InChIInChI=1S/C15H22ClNO3/c1-12-11-13(16)6-7-14(12)19-9-4-5-15(18)20-10-8-17(2)3/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyVLLDDUKEZHPRPA-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.91
Rot. Bonds8

About 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate

2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 169177778) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID169177778
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCCN(C)C
InChIInChI=1S/C15H22ClNO3/c1-12-11-13(16)6-7-14(12)19-9-4-5-15(18)20-10-8-17(2)3/h6-7,11H,4-5,8-10H2,1-3H3
InChIKeyVLLDDUKEZHPRPA-UHFFFAOYSA-N
XLogP2.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 9019075
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
4-(4-chloro-2-methylphenoxy)-N'-hydroxybutanimidamide
CID 24697005
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 169177778) is 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is VLLDDUKEZHPRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-12-11-13(16)6-7-14(12)19-9-4-5-15(18)20-10-8-17(2)3/h6-7,11H,4-5,8-10H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 299.80 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 169177778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).