ethyl 2-(3-chloropropylamino)-2-phenylacetate

C13H18ClNO2 — CID 3597264

IUPACethyl 2-(3-chloropropylamino)-2-phenylacetate
SMILESCCOC(=O)C(NCCCCl)c1ccccc1
InChIInChI=1S/C13H18ClNO2/c1-2-17-13(16)12(15-10-6-9-14)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3
InChIKeyHNJBTPFSBJHJFW-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.51
Rot. Bonds7

About ethyl 2-(3-chloropropylamino)-2-phenylacetate

ethyl 2-(3-chloropropylamino)-2-phenylacetate (PubChem CID 3597264) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is ethyl 2-(3-chloropropylamino)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropylamino)-2-phenylacetate
PubChem CID3597264
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-(3-chloropropylamino)-2-phenylacetate
SMILESCCOC(=O)C(NCCCCl)c1ccccc1
InChIInChI=1S/C13H18ClNO2/c1-2-17-13(16)12(15-10-6-9-14)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3
InChIKeyHNJBTPFSBJHJFW-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-chloropropylamino)-2-phenylacetate 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 ethyl 2-(3-chloropropylamino)-2-phenylacetate?
The IUPAC name of ethyl 2-(3-chloropropylamino)-2-phenylacetate (CID 3597264) is ethyl 2-(3-chloropropylamino)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(3-chloropropylamino)-2-phenylacetate?
The canonical SMILES for ethyl 2-(3-chloropropylamino)-2-phenylacetate is CCOC(=O)C(NCCCCl)c1ccccc1.
What is the InChIKey of ethyl 2-(3-chloropropylamino)-2-phenylacetate?
The InChIKey is HNJBTPFSBJHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-17-13(16)12(15-10-6-9-14)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-(3-chloropropylamino)-2-phenylacetate?
ethyl 2-(3-chloropropylamino)-2-phenylacetate has a molecular weight of 255.74 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropylamino)-2-phenylacetate is sourced from PubChem (CID 3597264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).