methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate

C13H18ClNO3 — CID 114318736

IUPACmethyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
SMILESCNCc1c(Cl)cccc1OCCCC(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-15-9-10-11(14)5-3-6-12(10)18-8-4-7-13(16)17-2/h3,5-6,15H,4,7-9H2,1-2H3
InChIKeyXXGFKWWGBJDPLR-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.39
Rot. Bonds7

About methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate

methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate (PubChem CID 114318736) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
PubChem CID114318736
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate
SMILESCNCc1c(Cl)cccc1OCCCC(=O)OC
InChIInChI=1S/C13H18ClNO3/c1-15-9-10-11(14)5-3-6-12(10)18-8-4-7-13(16)17-2/h3,5-6,15H,4,7-9H2,1-2H3
InChIKeyXXGFKWWGBJDPLR-UHFFFAOYSA-N
XLogP2.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.39
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 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate
CID 60888670
1-(2-chloro-6-nonoxyphenyl)-N-methylmethanamine
CID 114318647
1-[2-chloro-6-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 114318831
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861
1-[2-chloro-6-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 114318632
1-[3-chloro-2-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988840
1-[2-[(E)-but-2-enoxy]-6-chlorophenyl]-N-methylmethanamine
CID 114318815
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
3-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]propanamide
CID 114319843
2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114318726
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
1-(2-chloro-6-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 114318854

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate (CID 114318736) is methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate is CNCc1c(Cl)cccc1OCCCC(=O)OC.
What is the InChIKey of methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate?
The InChIKey is XXGFKWWGBJDPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-15-9-10-11(14)5-3-6-12(10)18-8-4-7-13(16)17-2/h3,5-6,15H,4,7-9H2,1-2H3.
What are the key properties of methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate?
methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate has a molecular weight of 271.74 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-2-(methylaminomethyl)phenoxy]butanoate is sourced from PubChem (CID 114318736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).