4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C14H23Cl2N3O3 — CID 171278453

IUPAC4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@@H](c1cc(O)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21N3O3.2ClH/c1-2-3-13(16-8-6-15-7-9-16)12-10-11(18)4-5-14(12)17(19)20;;/h4-5,10,13,15,18H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyNZZNUHMKISLCQF-GXKRWWSZSA-N
MW352.26 g/mol
LogP2.89
Rot. Bonds5

About 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171278453) has the molecular formula C14H23Cl2N3O3 and a molecular weight of 352.26 g/mol. Its IUPAC name is 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171278453
Molecular FormulaC14H23Cl2N3O3
Molecular Weight352.26 g/mol
Exact Mass351.11
IUPAC Name4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@@H](c1cc(O)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21N3O3.2ClH/c1-2-3-13(16-8-6-15-7-9-16)12-10-11(18)4-5-14(12)17(19)20;;/h4-5,10,13,15,18H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyNZZNUHMKISLCQF-GXKRWWSZSA-N
XLogP2.89
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
CID 171189614
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
CID 171278432
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
1-[(1S)-1-(5-fluoro-2-nitrophenyl)hexyl]piperazine
CID 171309157
3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
1-[(1R)-1-(2-fluoro-5-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171290747

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171278453) is 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@@H](c1cc(O)ccc1[N+](=O)[O-])N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is NZZNUHMKISLCQF-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H21N3O3.2ClH/c1-2-3-13(16-8-6-15-7-9-16)12-10-11(18)4-5-14(12)17(19)20;;/h4-5,10,13,15,18H,2-3,6-9H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 352.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171278453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).