2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride

C5H13Cl2NO4 — CID 174564239

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride
SMILESCl.OC(CCl)CNCC(O)(O)O
InChIInChI=1S/C5H12ClNO4.ClH/c6-1-4(8)2-7-3-5(9,10)11;/h4,7-11H,1-3H2;1H
InChIKeyZZZTWTIOFCWGIW-UHFFFAOYSA-N
MW222.07 g/mol
LogP-1.77
Rot. Bonds5

About 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride

2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride (PubChem CID 174564239) has the molecular formula C5H13Cl2NO4 and a molecular weight of 222.07 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride
PubChem CID174564239
Molecular FormulaC5H13Cl2NO4
Molecular Weight222.07 g/mol
Exact Mass221.02
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride
SMILESCl.OC(CCl)CNCC(O)(O)O
InChIInChI=1S/C5H12ClNO4.ClH/c6-1-4(8)2-7-3-5(9,10)11;/h4,7-11H,1-3H2;1H
InChIKeyZZZTWTIOFCWGIW-UHFFFAOYSA-N
XLogP-1.77
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.07
LogP ≤ 5-1.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride (CID 174564239) is 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride is Cl.OC(CCl)CNCC(O)(O)O.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride?
The InChIKey is ZZZTWTIOFCWGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO4.ClH/c6-1-4(8)2-7-3-5(9,10)11;/h4,7-11H,1-3H2;1H.
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride?
2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride has a molecular weight of 222.07 g/mol, XLogP of -1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]ethane-1,1,1-triol;hydrochloride is sourced from PubChem (CID 174564239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).