2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C14H23Cl2N3O3 — CID 171286533

IUPAC2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1ccc(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21N3O3.2ClH/c1-2-3-12(16-8-6-15-7-9-16)11-4-5-14(18)13(10-11)17(19)20;;/h4-5,10,12,15,18H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyDMHFDWDWDBMVLN-CURYUGHLSA-N
MW352.26 g/mol
LogP2.89
Rot. Bonds5

About 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171286533) has the molecular formula C14H23Cl2N3O3 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171286533
Molecular FormulaC14H23Cl2N3O3
Molecular Weight352.26 g/mol
Exact Mass351.11
IUPAC Name2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1ccc(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H21N3O3.2ClH/c1-2-3-12(16-8-6-15-7-9-16)11-4-5-14(18)13(10-11)17(19)20;;/h4-5,10,12,15,18H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1
InChIKeyDMHFDWDWDBMVLN-CURYUGHLSA-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

4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
2-nitro-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303374
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309176
4-nitro-3-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171278453
3-nitro-5-[(1S)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171308750
2-chloro-4-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171275716
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171273881
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
2-methoxy-5-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273405
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171286533) is 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1ccc(O)c([N+](=O)[O-])c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is DMHFDWDWDBMVLN-CURYUGHLSA-N. The full InChI is InChI=1S/C14H21N3O3.2ClH/c1-2-3-12(16-8-6-15-7-9-16)11-4-5-14(18)13(10-11)17(19)20;;/h4-5,10,12,15,18H,2-3,6-9H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-nitro-4-[(1R)-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 2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171286533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).