2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride

C16H28Cl2N2O2 — CID 171284148

IUPAC2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride
SMILESCOc1cccc(O)c1[C@@H](N1CCNCC1)C(C)(C)C.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-16(2,3)15(18-10-8-17-9-11-18)14-12(19)6-5-7-13(14)20-4;;/h5-7,15,17,19H,8-11H2,1-4H3;2*1H/t15-;;/m1../s1
InChIKeyXZHBFEUVMNACSG-QCUBGVIVSA-N
MW351.32 g/mol
LogP3.24
Rot. Bonds3

About 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride (PubChem CID 171284148) has the molecular formula C16H28Cl2N2O2 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride
PubChem CID171284148
Molecular FormulaC16H28Cl2N2O2
Molecular Weight351.32 g/mol
Exact Mass350.15
IUPAC Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride
SMILESCOc1cccc(O)c1[C@@H](N1CCNCC1)C(C)(C)C.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-16(2,3)15(18-10-8-17-9-11-18)14-12(19)6-5-7-13(14)20-4;;/h5-7,15,17,19H,8-11H2,1-4H3;2*1H/t15-;;/m1../s1
InChIKeyXZHBFEUVMNACSG-QCUBGVIVSA-N
XLogP3.24
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171284147
1-[(1S)-1-(2,6-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274848
3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171284121
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951
(3R)-3-(2,6-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178786
5-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol
CID 171273410
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
3-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284135
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
CID 171273795
1-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-2-ol
CID 171281801
(3R)-2,2-difluoro-3-(2-fluoro-6-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180842

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride (CID 171284148) is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride is COc1cccc(O)c1[C@@H](N1CCNCC1)C(C)(C)C.Cl.Cl.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride?
The InChIKey is XZHBFEUVMNACSG-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H26N2O2.2ClH/c1-16(2,3)15(18-10-8-17-9-11-18)14-12(19)6-5-7-13(14)20-4;;/h5-7,15,17,19H,8-11H2,1-4H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride?
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride is sourced from PubChem (CID 171284148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).