4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol

C11H15Cl2NO3 — CID 124561880

IUPAC4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESC[C@@H](NC[C@H](O)c1ccc(O)c(O)c1)C(Cl)Cl
InChIInChI=1S/C11H15Cl2NO3/c1-6(11(12)13)14-5-10(17)7-2-3-8(15)9(16)4-7/h2-4,6,10-11,14-17H,5H2,1H3/t6-,10+/m1/s1
InChIKeyCLQDDCYCLSEGQD-LDWIPMOCSA-N
MW280.15 g/mol
LogP1.91
Rot. Bonds5

About 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol

4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 124561880) has the molecular formula C11H15Cl2NO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID124561880
Molecular FormulaC11H15Cl2NO3
Molecular Weight280.15 g/mol
Exact Mass279.04
IUPAC Name4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESC[C@@H](NC[C@H](O)c1ccc(O)c(O)c1)C(Cl)Cl
InChIInChI=1S/C11H15Cl2NO3/c1-6(11(12)13)14-5-10(17)7-2-3-8(15)9(16)4-7/h2-4,6,10-11,14-17H,5H2,1H3/t6-,10+/m1/s1
InChIKeyCLQDDCYCLSEGQD-LDWIPMOCSA-N
XLogP1.91
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol with MolForge

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
4-[1-hydroxy-2-(5-methoxypentan-2-ylamino)ethyl]benzene-1,2-diol
CID 19069885
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
4-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 71314580
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol (CID 124561880) is 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol is C[C@@H](NC[C@H](O)c1ccc(O)c(O)c1)C(Cl)Cl.
What is the InChIKey of 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is CLQDDCYCLSEGQD-LDWIPMOCSA-N. The full InChI is InChI=1S/C11H15Cl2NO3/c1-6(11(12)13)14-5-10(17)7-2-3-8(15)9(16)4-7/h2-4,6,10-11,14-17H,5H2,1H3/t6-,10+/m1/s1.
What are the key properties of 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol?
4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 280.15 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 124561880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).