methyl 4-(2-amino-6-chlorophenyl)butanoate

C11H14ClNO2 — CID 86108137

IUPACmethyl 4-(2-amino-6-chlorophenyl)butanoate
SMILESCOC(=O)CCCc1c(N)cccc1Cl
InChIInChI=1S/C11H14ClNO2/c1-15-11(14)7-2-4-8-9(12)5-3-6-10(8)13/h3,5-6H,2,4,7,13H2,1H3
InChIKeyVUALDVDILPARRG-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.42
Rot. Bonds4

About methyl 4-(2-amino-6-chlorophenyl)butanoate

methyl 4-(2-amino-6-chlorophenyl)butanoate (PubChem CID 86108137) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 4-(2-amino-6-chlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-6-chlorophenyl)butanoate
PubChem CID86108137
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 4-(2-amino-6-chlorophenyl)butanoate
SMILESCOC(=O)CCCc1c(N)cccc1Cl
InChIInChI=1S/C11H14ClNO2/c1-15-11(14)7-2-4-8-9(12)5-3-6-10(8)13/h3,5-6H,2,4,7,13H2,1H3
InChIKeyVUALDVDILPARRG-UHFFFAOYSA-N
XLogP2.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(2-amino-6-chlorophenyl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-6-chlorophenyl)butanoate?
The IUPAC name of methyl 4-(2-amino-6-chlorophenyl)butanoate (CID 86108137) is methyl 4-(2-amino-6-chlorophenyl)butanoate.
What is the SMILES notation for methyl 4-(2-amino-6-chlorophenyl)butanoate?
The canonical SMILES for methyl 4-(2-amino-6-chlorophenyl)butanoate is COC(=O)CCCc1c(N)cccc1Cl.
What is the InChIKey of methyl 4-(2-amino-6-chlorophenyl)butanoate?
The InChIKey is VUALDVDILPARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-15-11(14)7-2-4-8-9(12)5-3-6-10(8)13/h3,5-6H,2,4,7,13H2,1H3.
What are the key properties of methyl 4-(2-amino-6-chlorophenyl)butanoate?
methyl 4-(2-amino-6-chlorophenyl)butanoate has a molecular weight of 227.69 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-6-chlorophenyl)butanoate is sourced from PubChem (CID 86108137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).