butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate

C15H22ClNO4 — CID 104666722

IUPACbutyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
SMILESCCCCOC(=O)COc1c(CCN)cc(Cl)cc1OC
InChIInChI=1S/C15H22ClNO4/c1-3-4-7-20-14(18)10-21-15-11(5-6-17)8-12(16)9-13(15)19-2/h8-9H,3-7,10,17H2,1-2H3
InChIKeyITLVSBVBECYFFS-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.57
Rot. Bonds9

About butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate

butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate (PubChem CID 104666722) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
PubChem CID104666722
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Namebutyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
SMILESCCCCOC(=O)COc1c(CCN)cc(Cl)cc1OC
InChIInChI=1S/C15H22ClNO4/c1-3-4-7-20-14(18)10-21-15-11(5-6-17)8-12(16)9-13(15)19-2/h8-9H,3-7,10,17H2,1-2H3
InChIKeyITLVSBVBECYFFS-UHFFFAOYSA-N
XLogP2.57
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate 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

2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 104666718
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875
2-[5-chloro-3-methoxy-2-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 103181909
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 104666763
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate?
The IUPAC name of butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate (CID 104666722) is butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate.
What is the SMILES notation for butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate?
The canonical SMILES for butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate is CCCCOC(=O)COc1c(CCN)cc(Cl)cc1OC.
What is the InChIKey of butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate?
The InChIKey is ITLVSBVBECYFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-3-4-7-20-14(18)10-21-15-11(5-6-17)8-12(16)9-13(15)19-2/h8-9H,3-7,10,17H2,1-2H3.
What are the key properties of butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate?
butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate has a molecular weight of 315.80 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 104666722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).