2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride

C16H27Cl2N3O3 — CID 171301709

IUPAC2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@H](N2CCNCC2)C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C16H25N3O3.2ClH/c1-11-5-6-12(19(21)22)13(14(11)20)15(16(2,3)4)18-9-7-17-8-10-18;;/h5-6,15,17,20H,7-10H2,1-4H3;2*1H/t15-;;/m0../s1
InChIKeyGCANPMRKAGHFBT-CKUXDGONSA-N
MW380.32 g/mol
LogP3.44
Rot. Bonds3

About 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride

2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride (PubChem CID 171301709) has the molecular formula C16H27Cl2N3O3 and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
PubChem CID171301709
Molecular FormulaC16H27Cl2N3O3
Molecular Weight380.32 g/mol
Exact Mass379.14
IUPAC Name2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@H](N2CCNCC2)C(C)(C)C)c1O.Cl.Cl
InChIInChI=1S/C16H25N3O3.2ClH/c1-11-5-6-12(19(21)22)13(14(11)20)15(16(2,3)4)18-9-7-17-8-10-18;;/h5-6,15,17,20H,7-10H2,1-4H3;2*1H/t15-;;/m0../s1
InChIKeyGCANPMRKAGHFBT-CKUXDGONSA-N
XLogP3.44
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.44
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

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
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301689
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol
CID 171299202
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299221
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190109
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride?
The IUPAC name of 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride (CID 171301709) is 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride is Cc1ccc([N+](=O)[O-])c([C@H](N2CCNCC2)C(C)(C)C)c1O.Cl.Cl.
What is the InChIKey of 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride?
The InChIKey is GCANPMRKAGHFBT-CKUXDGONSA-N. The full InChI is InChI=1S/C16H25N3O3.2ClH/c1-11-5-6-12(19(21)22)13(14(11)20)15(16(2,3)4)18-9-7-17-8-10-18;;/h5-6,15,17,20H,7-10H2,1-4H3;2*1H/t15-;;/m0../s1.
What are the key properties of 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride?
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride has a molecular weight of 380.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride is sourced from PubChem (CID 171301709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).