3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride

C15H26Cl2N2O2 — CID 171304359

IUPAC3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
SMILESCCC(C)[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-3-11(2)14(17-9-7-16-8-10-17)12-5-4-6-13(18)15(12)19;;/h4-6,11,14,16,18-19H,3,7-10H2,1-2H3;2*1H/t11?,14-;;/m1../s1
InChIKeyFVMQCRUWPKYYPH-POEUQKCMSA-N
MW337.29 g/mol
LogP2.93
Rot. Bonds4

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

3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171304359) has the molecular formula C15H26Cl2N2O2 and a molecular weight of 337.29 g/mol. Its IUPAC name is 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
PubChem CID171304359
Molecular FormulaC15H26Cl2N2O2
Molecular Weight337.29 g/mol
Exact Mass336.14
IUPAC Name3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
SMILESCCC(C)[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-3-11(2)14(17-9-7-16-8-10-17)12-5-4-6-13(18)15(12)19;;/h4-6,11,14,16,18-19H,3,7-10H2,1-2H3;2*1H/t11?,14-;;/m1../s1
InChIKeyFVMQCRUWPKYYPH-POEUQKCMSA-N
XLogP2.93
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.93
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-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171305124
2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305570
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305294
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171304317
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304391
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
1-[(1R)-1-(2-fluoro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304461
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride (CID 171304359) is 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride is CCC(C)[C@H](c1cccc(O)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is FVMQCRUWPKYYPH-POEUQKCMSA-N. The full InChI is InChI=1S/C15H24N2O2.2ClH/c1-3-11(2)14(17-9-7-16-8-10-17)12-5-4-6-13(18)15(12)19;;/h4-6,11,14,16,18-19H,3,7-10H2,1-2H3;2*1H/t11?,14-;;/m1../s1.
What are the key properties of 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride?
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 337.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171304359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).