4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride

C16H26BrCl2N3O3 — CID 171310498

IUPAC4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc(Br)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24BrN3O3.2ClH/c1-11(2)3-4-14(19-7-5-18-6-8-19)13-9-12(17)10-15(16(13)21)20(22)23;;/h9-11,14,18,21H,3-8H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyUKNVSQSKXXQGPQ-UTLKBRERSA-N
MW459.21 g/mol
LogP4.29
Rot. Bonds6

About 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride

4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride (PubChem CID 171310498) has the molecular formula C16H26BrCl2N3O3 and a molecular weight of 459.21 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
PubChem CID171310498
Molecular FormulaC16H26BrCl2N3O3
Molecular Weight459.21 g/mol
Exact Mass457.05
IUPAC Name4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
SMILESCC(C)CC[C@@H](c1cc(Br)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24BrN3O3.2ClH/c1-11(2)3-4-14(19-7-5-18-6-8-19)13-9-12(17)10-15(16(13)21)20(22)23;;/h9-11,14,18,21H,3-8H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyUKNVSQSKXXQGPQ-UTLKBRERSA-N
XLogP4.29
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.21
LogP ≤ 54.29
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

4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
CID 171311221
2,4-dibromo-6-[(1S)-4-methyl-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171309906
2-[(1R)-1-amino-4-methylpentyl]-4-bromo-6-nitrophenol
CID 171214789
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride?
The IUPAC name of 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride (CID 171310498) is 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride is CC(C)CC[C@@H](c1cc(Br)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride?
The InChIKey is UKNVSQSKXXQGPQ-UTLKBRERSA-N. The full InChI is InChI=1S/C16H24BrN3O3.2ClH/c1-11(2)3-4-14(19-7-5-18-6-8-19)13-9-12(17)10-15(16(13)21)20(22)23;;/h9-11,14,18,21H,3-8H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride?
4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride has a molecular weight of 459.21 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride is sourced from PubChem (CID 171310498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).