methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate

C13H18ClNO5 — CID 168637947

IUPACmethyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(OC)c(NCC(O)CCl)c1
InChIInChI=1S/C13H18ClNO5/c1-18-12-4-3-10(20-8-13(17)19-2)5-11(12)15-7-9(16)6-14/h3-5,9,15-16H,6-8H2,1-2H3
InChIKeyLVSZOMWYDRDJNP-UHFFFAOYSA-N
MW303.74 g/mol
LogP1.26
Rot. Bonds8

About methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate

methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate (PubChem CID 168637947) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
PubChem CID168637947
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Namemethyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(OC)c(NCC(O)CCl)c1
InChIInChI=1S/C13H18ClNO5/c1-18-12-4-3-10(20-8-13(17)19-2)5-11(12)15-7-9(16)6-14/h3-5,9,15-16H,6-8H2,1-2H3
InChIKeyLVSZOMWYDRDJNP-UHFFFAOYSA-N
XLogP1.26
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]acetate
CID 168637909
1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
CID 168639388
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenyl]-2-methoxyacetamide
CID 168637210
methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
CID 168607787
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469
1-(diethylamino)-3-(2,5-dimethoxyanilino)propan-2-ol
CID 60897898
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
1-chloro-3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyanilino]propan-2-ol
CID 168640446
methyl 5-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxybenzoate
CID 168637723
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate (CID 168637947) is methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate is COC(=O)COc1ccc(OC)c(NCC(O)CCl)c1.
What is the InChIKey of methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate?
The InChIKey is LVSZOMWYDRDJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5/c1-18-12-4-3-10(20-8-13(17)19-2)5-11(12)15-7-9(16)6-14/h3-5,9,15-16H,6-8H2,1-2H3.
What are the key properties of methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate?
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate has a molecular weight of 303.74 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate is sourced from PubChem (CID 168637947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).