2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol

C7H16ClNO3 — CID 6454463

IUPAC2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol
SMILESClCC1CO1.OCCNCCO
InChIInChI=1S/C4H11NO2.C3H5ClO/c6-3-1-5-2-4-7;4-1-3-2-5-3/h5-7H,1-4H2;3H,1-2H2
InChIKeyXEISFMDKQGMVHB-UHFFFAOYSA-N
MW197.66 g/mol
LogP-0.82
Rot. Bonds5

About 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol

2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol (PubChem CID 6454463) has the molecular formula C7H16ClNO3 and a molecular weight of 197.66 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol
PubChem CID6454463
Molecular FormulaC7H16ClNO3
Molecular Weight197.66 g/mol
Exact Mass197.08
IUPAC Name2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol
SMILESClCC1CO1.OCCNCCO
InChIInChI=1S/C4H11NO2.C3H5ClO/c6-3-1-5-2-4-7;4-1-3-2-5-3/h5-7H,1-4H2;3H,1-2H2
InChIKeyXEISFMDKQGMVHB-UHFFFAOYSA-N
XLogP-0.82
TPSA65.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol 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 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol (CID 6454463) is 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol is ClCC1CO1.OCCNCCO.
What is the InChIKey of 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol?
The InChIKey is XEISFMDKQGMVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2.C3H5ClO/c6-3-1-5-2-4-7;4-1-3-2-5-3/h5-7H,1-4H2;3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol?
2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol has a molecular weight of 197.66 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 6454463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).