3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride

C15H24Cl2N2O2 — CID 171287332

IUPAC3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@@H](CC2CC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22N2O2.2ClH/c18-14-3-1-2-12(15(14)19)13(10-11-4-5-11)17-8-6-16-7-9-17;;/h1-3,11,13,16,18-19H,4-10H2;2*1H/t13-;;/m1../s1
InChIKeyIVNQQDRJOORUDD-FFXKMJQXSA-N
MW335.28 g/mol
LogP2.69
Rot. Bonds4

About 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride

3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171287332) has the molecular formula C15H24Cl2N2O2 and a molecular weight of 335.28 g/mol. Its IUPAC name is 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
PubChem CID171287332
Molecular FormulaC15H24Cl2N2O2
Molecular Weight335.28 g/mol
Exact Mass334.12
IUPAC Name3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.Oc1cccc([C@@H](CC2CC2)N2CCNCC2)c1O
InChIInChI=1S/C15H22N2O2.2ClH/c18-14-3-1-2-12(15(14)19)13(10-11-4-5-11)17-8-6-16-7-9-17;;/h1-3,11,13,16,18-19H,4-10H2;2*1H/t13-;;/m1../s1
InChIKeyIVNQQDRJOORUDD-FFXKMJQXSA-N
XLogP2.69
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826
6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
CID 171297905
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
1-[(1S)-1-(3-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171276706
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
1-[(1S)-2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165085
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
1-[(1R)-2-cyclopropyl-1-(3-fluoro-2-methylphenyl)ethyl]piperazine
CID 171169448
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285197

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride (CID 171287332) is 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride is Cl.Cl.Oc1cccc([C@@H](CC2CC2)N2CCNCC2)c1O.
What is the InChIKey of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is IVNQQDRJOORUDD-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H22N2O2.2ClH/c18-14-3-1-2-12(15(14)19)13(10-11-4-5-11)17-8-6-16-7-9-17;;/h1-3,11,13,16,18-19H,4-10H2;2*1H/t13-;;/m1../s1.
What are the key properties of 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride?
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 335.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171287332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).