3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride

C11H15Cl2NO3 — CID 110174063

IUPAC3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride
SMILESO=C(C[NH2+]CCCCl)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C11H14ClNO3.ClH/c12-4-1-5-13-7-11(16)8-2-3-9(14)10(15)6-8;/h2-3,6,13-15H,1,4-5,7H2;1H
InChIKeyXHZMMUFCOWXJSV-UHFFFAOYSA-N
MW280.15 g/mol
LogP-2.52
Rot. Bonds6

About 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride

3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride (PubChem CID 110174063) has the molecular formula C11H15Cl2NO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride.

Molecular Properties

Compound Name3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride
PubChem CID110174063
Molecular FormulaC11H15Cl2NO3
Molecular Weight280.15 g/mol
Exact Mass279.04
IUPAC Name3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride
SMILESO=C(C[NH2+]CCCCl)c1ccc(O)c(O)c1.[Cl-]
InChIInChI=1S/C11H14ClNO3.ClH/c12-4-1-5-13-7-11(16)8-2-3-9(14)10(15)6-8;/h2-3,6,13-15H,1,4-5,7H2;1H
InChIKeyXHZMMUFCOWXJSV-UHFFFAOYSA-N
XLogP-2.52
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 5-2.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
1-(3,4-dihydroxyphenyl)-2-pyrazin-2-ylsulfanylethanone
CID 63381744
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride
CID 54602396
1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795104
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
CID 176583046

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride?
The IUPAC name of 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride (CID 110174063) is 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride.
What is the SMILES notation for 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride?
The canonical SMILES for 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride is O=C(C[NH2+]CCCCl)c1ccc(O)c(O)c1.[Cl-].
What is the InChIKey of 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride?
The InChIKey is XHZMMUFCOWXJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3.ClH/c12-4-1-5-13-7-11(16)8-2-3-9(14)10(15)6-8;/h2-3,6,13-15H,1,4-5,7H2;1H.
What are the key properties of 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride?
3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride has a molecular weight of 280.15 g/mol, XLogP of -2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium chloride is sourced from PubChem (CID 110174063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).