2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

C16H28Cl2N2O — CID 171307505

IUPAC2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1ccccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2O.2ClH/c1-2-3-4-8-15(18-12-10-17-11-13-18)14-7-5-6-9-16(14)19;;/h5-7,9,15,17,19H,2-4,8,10-13H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyFQXCXZIZMVGERY-QCUBGVIVSA-N
MW335.32 g/mol
LogP3.76
Rot. Bonds6

About 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride

2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (PubChem CID 171307505) has the molecular formula C16H28Cl2N2O and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
PubChem CID171307505
Molecular FormulaC16H28Cl2N2O
Molecular Weight335.32 g/mol
Exact Mass334.16
IUPAC Name2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
SMILESCCCCC[C@H](c1ccccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2O.2ClH/c1-2-3-4-8-15(18-12-10-17-11-13-18)14-7-5-6-9-16(14)19;;/h5-7,9,15,17,19H,2-4,8,10-13H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyFQXCXZIZMVGERY-QCUBGVIVSA-N
XLogP3.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
2-methyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309517
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
4-[(1R)-1-piperazin-1-ylpentyl]naphthalen-1-ol;dihydrochloride
CID 171308012
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
4-methoxy-2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307637
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308548

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride (CID 171307505) is 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is CCCCC[C@H](c1ccccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
The InChIKey is FQXCXZIZMVGERY-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H26N2O.2ClH/c1-2-3-4-8-15(18-12-10-17-11-13-18)14-7-5-6-9-16(14)19;;/h5-7,9,15,17,19H,2-4,8,10-13H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride?
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride has a molecular weight of 335.32 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride is sourced from PubChem (CID 171307505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).