(2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine

C4H12ClNO3P+ — CID 15590427

IUPAC(2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine
SMILESCCN.O=[P+](O)C(O)CCl
InChIInChI=1S/C2H4ClO3P.C2H7N/c3-1-2(4)7(5)6;1-2-3/h2,4H,1H2;2-3H2,1H3/p+1
InChIKeyXXRIKKJILVEMNR-UHFFFAOYSA-O
MW188.57 g/mol
LogP0.24
Rot. Bonds2

About (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine

(2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine (PubChem CID 15590427) has the molecular formula C4H12ClNO3P+ and a molecular weight of 188.57 g/mol. Its IUPAC name is (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine.

Molecular Properties

Compound Name(2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine
PubChem CID15590427
Molecular FormulaC4H12ClNO3P+
Molecular Weight188.57 g/mol
Exact Mass188.02
IUPAC Name(2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine
SMILESCCN.O=[P+](O)C(O)CCl
InChIInChI=1S/C2H4ClO3P.C2H7N/c3-1-2(4)7(5)6;1-2-3/h2,4H,1H2;2-3H2,1H3/p+1
InChIKeyXXRIKKJILVEMNR-UHFFFAOYSA-O
XLogP0.24
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.57
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;propan-2-amine
CID 15590424
ethanamine;propane-1,1-diol
CID 90422212
tris(dihydroxy(oxo)phosphanium);propane
CID 159543377
ethoxy-hydroxy-oxophosphanium;rhenium
CID 174770511
CID 6368648
CID 6368648
ethanamine;methanol
CID 159539719
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
dihydroxy(oxo)phosphanium;2-methylbutane
CID 87211582
dihydroxy(oxo)phosphanium;tetraethylazanium
CID 175533770
1-amino-3-chloropropan-2-ol;methanesulfonic acid
CID 87816354
1-aminoethoxy-hydroxy-oxophosphanium;butane
CID 87487815
ethyl acetate;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 158835413

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine?
The IUPAC name of (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine (CID 15590427) is (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine.
What is the SMILES notation for (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine?
The canonical SMILES for (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine is CCN.O=[P+](O)C(O)CCl.
What is the InChIKey of (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine?
The InChIKey is XXRIKKJILVEMNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H4ClO3P.C2H7N/c3-1-2(4)7(5)6;1-2-3/h2,4H,1H2;2-3H2,1H3/p+1.
What are the key properties of (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine?
(2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine has a molecular weight of 188.57 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-hydroxyethyl)-hydroxy-oxophosphanium;ethanamine is sourced from PubChem (CID 15590427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).