3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride

C13H21Cl2N3O3 — CID 171299155

IUPAC3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCc1ccc([C@H](C)N2CCNCC2)c(O)c1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C13H19N3O3.2ClH/c1-9-3-4-11(13(17)12(9)16(18)19)10(2)15-7-5-14-6-8-15;;/h3-4,10,14,17H,5-8H2,1-2H3;2*1H/t10-;;/m0../s1
InChIKeyXULXNZGAMXZRML-XRIOVQLTSA-N
MW338.24 g/mol
LogP2.42
Rot. Bonds3

About 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride

3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171299155) has the molecular formula C13H21Cl2N3O3 and a molecular weight of 338.24 g/mol. Its IUPAC name is 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171299155
Molecular FormulaC13H21Cl2N3O3
Molecular Weight338.24 g/mol
Exact Mass337.10
IUPAC Name3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCc1ccc([C@H](C)N2CCNCC2)c(O)c1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C13H19N3O3.2ClH/c1-9-3-4-11(13(17)12(9)16(18)19)10(2)15-7-5-14-6-8-15;;/h3-4,10,14,17H,5-8H2,1-2H3;2*1H/t10-;;/m0../s1
InChIKeyXULXNZGAMXZRML-XRIOVQLTSA-N
XLogP2.42
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.42
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'}

Analyze 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666
6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
CID 171301644
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171166576
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
CID 171278173
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171299155) is 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cc1ccc([C@H](C)N2CCNCC2)c(O)c1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is XULXNZGAMXZRML-XRIOVQLTSA-N. The full InChI is InChI=1S/C13H19N3O3.2ClH/c1-9-3-4-11(13(17)12(9)16(18)19)10(2)15-7-5-14-6-8-15;;/h3-4,10,14,17H,5-8H2,1-2H3;2*1H/t10-;;/m0../s1.
What are the key properties of 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 338.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171299155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).