methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate

C14H20ClNO3 — CID 63949910

IUPACmethyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
SMILESCCCNCc1ccc(OCCC(=O)OC)c(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-3-7-16-10-11-4-5-13(12(15)9-11)19-8-6-14(17)18-2/h4-5,9,16H,3,6-8,10H2,1-2H3
InChIKeyVJNRHQYKKBFFGZ-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.78
Rot. Bonds8

About methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate

methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate (PubChem CID 63949910) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
PubChem CID63949910
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namemethyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
SMILESCCCNCc1ccc(OCCC(=O)OC)c(Cl)c1
InChIInChI=1S/C14H20ClNO3/c1-3-7-16-10-11-4-5-13(12(15)9-11)19-8-6-14(17)18-2/h4-5,9,16H,3,6-8,10H2,1-2H3
InChIKeyVJNRHQYKKBFFGZ-UHFFFAOYSA-N
XLogP2.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.78
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

3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
CID 63949713
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
methyl 3-[5-(ethylaminomethyl)-2-methoxyphenoxy]propanoate
CID 63950104
methyl 3-[2-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 63950518
N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722159
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate (CID 63949910) is methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate is CCCNCc1ccc(OCCC(=O)OC)c(Cl)c1.
What is the InChIKey of methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate?
The InChIKey is VJNRHQYKKBFFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-7-16-10-11-4-5-13(12(15)9-11)19-8-6-14(17)18-2/h4-5,9,16H,3,6-8,10H2,1-2H3.
What are the key properties of methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate?
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate has a molecular weight of 285.77 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 63949910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).