methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate

C15H21Cl2NO3 — CID 63058119

IUPACmethyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)cc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C15H21Cl2NO3/c1-9(14(19)20-5)21-13-10(8-18-15(2,3)4)6-11(16)7-12(13)17/h6-7,9,18H,8H2,1-5H3
InChIKeyLELMSCSMQLIWBI-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.82
Rot. Bonds5

About methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate

methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate (PubChem CID 63058119) has the molecular formula C15H21Cl2NO3 and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate
PubChem CID63058119
Molecular FormulaC15H21Cl2NO3
Molecular Weight334.24 g/mol
Exact Mass333.09
IUPAC Namemethyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)cc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C15H21Cl2NO3/c1-9(14(19)20-5)21-13-10(8-18-15(2,3)4)6-11(16)7-12(13)17/h6-7,9,18H,8H2,1-5H3
InChIKeyLELMSCSMQLIWBI-UHFFFAOYSA-N
XLogP3.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butanamide
CID 63057973
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]-2-methylpropanamide
CID 63057958
2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]acetamide;hydrochloride
CID 6473566
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17290026
ethyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]acetate
CID 63057969
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717180
3-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propane-1,2-diol
CID 82849323
4-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]butan-1-ol
CID 63057974
2-[2,4-dichloro-6-(ethylaminomethyl)phenoxy]-N-ethylpropanamide
CID 43515771
N-carbamoyl-2-[2,4-dichloro-6-(ethylaminomethyl)phenoxy]propanamide
CID 43515774
methyl 2-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]propanoate
CID 114319806
2-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N-ethylpropanamide
CID 43515707

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate?
The IUPAC name of methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate (CID 63058119) is methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate?
The canonical SMILES for methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate is COC(=O)C(C)Oc1c(Cl)cc(Cl)cc1CNC(C)(C)C.
What is the InChIKey of methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate?
The InChIKey is LELMSCSMQLIWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO3/c1-9(14(19)20-5)21-13-10(8-18-15(2,3)4)6-11(16)7-12(13)17/h6-7,9,18H,8H2,1-5H3.
What are the key properties of methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate?
methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate has a molecular weight of 334.24 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(tert-butylamino)methyl]-4,6-dichlorophenoxy]propanoate is sourced from PubChem (CID 63058119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).