3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C14H23Cl2N3O3 — CID 171299157

IUPAC3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@@H](c1ccc(C)c([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21N3O3.2ClH/c1-3-12(16-8-6-15-7-9-16)11-5-4-10(2)13(14(11)18)17(19)20;;/h4-5,12,15,18H,3,6-9H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyUCYXQJIHLZBZLI-LTCKWSDVSA-N
MW352.26 g/mol
LogP2.81
Rot. Bonds4

About 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride

3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171299157) has the molecular formula C14H23Cl2N3O3 and a molecular weight of 352.26 g/mol. Its IUPAC name is 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171299157
Molecular FormulaC14H23Cl2N3O3
Molecular Weight352.26 g/mol
Exact Mass351.11
IUPAC Name3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCC[C@@H](c1ccc(C)c([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21N3O3.2ClH/c1-3-12(16-8-6-15-7-9-16)11-5-4-10(2)13(14(11)18)17(19)20;;/h4-5,12,15,18H,3,6-9H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyUCYXQJIHLZBZLI-LTCKWSDVSA-N
XLogP2.81
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
CID 171301644
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996
2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171298318
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
3-bromo-2-fluoro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297357

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171299157) is 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is CC[C@@H](c1ccc(C)c([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is UCYXQJIHLZBZLI-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H21N3O3.2ClH/c1-3-12(16-8-6-15-7-9-16)11-5-4-10(2)13(14(11)18)17(19)20;;/h4-5,12,15,18H,3,6-9H2,1-2H3;2*1H/t12-;;/m0../s1.
What are the key properties of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 352.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171299157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).