3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride

C16H25Cl2N3O3 — CID 171299193

IUPAC3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(C)c([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3O3.2ClH/c1-11(2)10-14(18-8-6-17-7-9-18)13-5-4-12(3)15(16(13)20)19(21)22;;/h4-5,14,17,20H,1,6-10H2,2-3H3;2*1H/t14-;;/m0../s1
InChIKeyAWCZBWUGVBHVRB-UTLKBRERSA-N
MW378.30 g/mol
LogP3.36
Rot. Bonds5

About 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride

3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride (PubChem CID 171299193) has the molecular formula C16H25Cl2N3O3 and a molecular weight of 378.30 g/mol. Its IUPAC name is 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
PubChem CID171299193
Molecular FormulaC16H25Cl2N3O3
Molecular Weight378.30 g/mol
Exact Mass377.13
IUPAC Name3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(C)c([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3O3.2ClH/c1-11(2)10-14(18-8-6-17-7-9-18)13-5-4-12(3)15(16(13)20)19(21)22;;/h4-5,14,17,20H,1,6-10H2,2-3H3;2*1H/t14-;;/m0../s1
InChIKeyAWCZBWUGVBHVRB-UTLKBRERSA-N
XLogP3.36
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
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-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
1-[(1S)-1-(2,5-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171283999
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300953
1-[(1R)-1-(2-chloro-5-nitrophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171291291
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-3-nitrobenzene-1,2-diol
CID 171274238

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride?
The IUPAC name of 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride (CID 171299193) is 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride.
What is the SMILES notation for 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride?
The canonical SMILES for 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride is C=C(C)C[C@@H](c1ccc(C)c([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride?
The InChIKey is AWCZBWUGVBHVRB-UTLKBRERSA-N. The full InChI is InChI=1S/C16H23N3O3.2ClH/c1-11(2)10-14(18-8-6-17-7-9-18)13-5-4-12(3)15(16(13)20)19(21)22;;/h4-5,14,17,20H,1,6-10H2,2-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride?
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride has a molecular weight of 378.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride is sourced from PubChem (CID 171299193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).