3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol

C15H24N2O2 — CID 171305124

IUPAC3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
SMILESCCC(C)[C@@H](c1cccc(O)c1O)N1CCNCC1
InChIInChI=1S/C15H24N2O2/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/t11?,14-/m0/s1
InChIKeyZQEURRYQXMVEGY-IAXJKZSUSA-N
MW264.37 g/mol
LogP2.09
Rot. Bonds4

About 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol

3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol (PubChem CID 171305124) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
PubChem CID171305124
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
SMILESCCC(C)[C@@H](c1cccc(O)c1O)N1CCNCC1
InChIInChI=1S/C15H24N2O2/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/t11?,14-/m0/s1
InChIKeyZQEURRYQXMVEGY-IAXJKZSUSA-N
XLogP2.09
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.09
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)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359
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-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
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
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
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
1-[(1R)-1-(2-fluoro-3-pyridinyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304461

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol?
The IUPAC name of 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol (CID 171305124) is 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol?
The canonical SMILES for 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol is CCC(C)[C@@H](c1cccc(O)c1O)N1CCNCC1.
What is the InChIKey of 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol?
The InChIKey is ZQEURRYQXMVEGY-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H24N2O2/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/t11?,14-/m0/s1.
What are the key properties of 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol?
3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol has a molecular weight of 264.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol is sourced from PubChem (CID 171305124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).