methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate

C15H21Cl2NO3 — CID 60691809

IUPACmethyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO3/c1-10(2)9-13(15(19)20-3)18-7-8-21-14-11(16)5-4-6-12(14)17/h4-6,10,13,18H,7-9H2,1-3H3
InChIKeyMZQJDUIEMYYWAW-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.55
Rot. Bonds8

About methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate

methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate (PubChem CID 60691809) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate
PubChem CID60691809
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Namemethyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO3/c1-10(2)9-13(15(19)20-3)18-7-8-21-14-11(16)5-4-6-12(14)17/h4-6,10,13,18H,7-9H2,1-3H3
InChIKeyMZQJDUIEMYYWAW-UHFFFAOYSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate
CID 60694605
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
2-(2,6-dichlorophenoxy)ethylhydrazine
CID 3798878
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate
CID 60692670
methyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]amino]-4-methylpentanoate
CID 51162400
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate
CID 60780311
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate (CID 60691809) is methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCCOc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate?
The InChIKey is MZQJDUIEMYYWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO3/c1-10(2)9-13(15(19)20-3)18-7-8-21-14-11(16)5-4-6-12(14)17/h4-6,10,13,18H,7-9H2,1-3H3.
What are the key properties of methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate?
methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate has a molecular weight of 334.24 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,6-dichlorophenoxy)ethylamino]-4-methylpentanoate is sourced from PubChem (CID 60691809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).