3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol

C8H18ClNO3 — CID 58150260

IUPAC3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol
SMILESCN(CCCl)CCOCC(O)CO
InChIInChI=1S/C8H18ClNO3/c1-10(3-2-9)4-5-13-7-8(12)6-11/h8,11-12H,2-7H2,1H3
InChIKeyQGPYSZLMNRUWBU-UHFFFAOYSA-N
MW211.69 g/mol
LogP-0.47
Rot. Bonds8

About 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol

3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol (PubChem CID 58150260) has the molecular formula C8H18ClNO3 and a molecular weight of 211.69 g/mol. Its IUPAC name is 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol
PubChem CID58150260
Molecular FormulaC8H18ClNO3
Molecular Weight211.69 g/mol
Exact Mass211.10
IUPAC Name3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol
SMILESCN(CCCl)CCOCC(O)CO
InChIInChI=1S/C8H18ClNO3/c1-10(3-2-9)4-5-13-7-8(12)6-11/h8,11-12H,2-7H2,1H3
InChIKeyQGPYSZLMNRUWBU-UHFFFAOYSA-N
XLogP-0.47
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol?
The IUPAC name of 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol (CID 58150260) is 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol is CN(CCCl)CCOCC(O)CO.
What is the InChIKey of 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol?
The InChIKey is QGPYSZLMNRUWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO3/c1-10(3-2-9)4-5-13-7-8(12)6-11/h8,11-12H,2-7H2,1H3.
What are the key properties of 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol?
3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol has a molecular weight of 211.69 g/mol, XLogP of -0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloroethyl(methyl)amino]ethoxy]propane-1,2-diol is sourced from PubChem (CID 58150260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).