methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate

C15H22ClNO3 — CID 115953074

IUPACmethyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
SMILESCCCNCc1cccc(Cl)c1OCCCC(=O)OC
InChIInChI=1S/C15H22ClNO3/c1-3-9-17-11-12-6-4-7-13(16)15(12)20-10-5-8-14(18)19-2/h4,6-7,17H,3,5,8-11H2,1-2H3
InChIKeyPUIWBAFYTFGDFB-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.17
Rot. Bonds9

About methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate

methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate (PubChem CID 115953074) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
PubChem CID115953074
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Namemethyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
SMILESCCCNCc1cccc(Cl)c1OCCCC(=O)OC
InChIInChI=1S/C15H22ClNO3/c1-3-9-17-11-12-6-4-7-13(16)15(12)20-10-5-8-14(18)19-2/h4,6-7,17H,3,5,8-11H2,1-2H3
InChIKeyPUIWBAFYTFGDFB-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
methyl 3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954905
methyl 4-[2-(aminomethyl)-6-chlorophenoxy]butanoate
CID 112607571
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
propan-2-yl 2-[2-chloro-6-(propylaminomethyl)phenoxy]acetate
CID 115953158
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152
3-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-ethylpropanamide
CID 115954979
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861
methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate
CID 60880960
methyl 3-[2-(aminomethyl)-6-chlorophenoxy]propanoate
CID 112607628
2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 115953102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate (CID 115953074) is methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate is CCCNCc1cccc(Cl)c1OCCCC(=O)OC.
What is the InChIKey of methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate?
The InChIKey is PUIWBAFYTFGDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-3-9-17-11-12-6-4-7-13(16)15(12)20-10-5-8-14(18)19-2/h4,6-7,17H,3,5,8-11H2,1-2H3.
What are the key properties of methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate?
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate has a molecular weight of 299.80 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate is sourced from PubChem (CID 115953074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).