4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol

C16H26N2O2 — CID 171307270

IUPAC4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
SMILESCCCCC[C@H](c1ccc(O)c(O)c1)N1CCNCC1
InChIInChI=1S/C16H26N2O2/c1-2-3-4-5-14(18-10-8-17-9-11-18)13-6-7-15(19)16(20)12-13/h6-7,12,14,17,19-20H,2-5,8-11H2,1H3/t14-/m1/s1
InChIKeyADBWPPQZDXCJMO-CQSZACIVSA-N
MW278.40 g/mol
LogP2.62
Rot. Bonds6

About 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol

4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol (PubChem CID 171307270) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
PubChem CID171307270
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
SMILESCCCCC[C@H](c1ccc(O)c(O)c1)N1CCNCC1
InChIInChI=1S/C16H26N2O2/c1-2-3-4-5-14(18-10-8-17-9-11-18)13-6-7-15(19)16(20)12-13/h6-7,12,14,17,19-20H,2-5,8-11H2,1H3/t14-/m1/s1
InChIKeyADBWPPQZDXCJMO-CQSZACIVSA-N
XLogP2.62
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
2-methoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308957
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
CID 171164247
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171275716
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
CID 171309533
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol (CID 171307270) is 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol is CCCCC[C@H](c1ccc(O)c(O)c1)N1CCNCC1.
What is the InChIKey of 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol?
The InChIKey is ADBWPPQZDXCJMO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-2-3-4-5-14(18-10-8-17-9-11-18)13-6-7-15(19)16(20)12-13/h6-7,12,14,17,19-20H,2-5,8-11H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol?
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol has a molecular weight of 278.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol is sourced from PubChem (CID 171307270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).