3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol

C16H25N3O3 — CID 171301666

IUPAC3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
SMILESCc1ccc([C@@H](CC(C)C)N2CCNCC2)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11(2)10-14(18-8-6-17-7-9-18)13-5-4-12(3)15(16(13)20)19(21)22/h4-5,11,14,17,20H,6-10H2,1-3H3/t14-/m1/s1
InChIKeyJNSUHSJNFLBWOF-CQSZACIVSA-N
MW307.39 g/mol
LogP2.60
Rot. Bonds5

About 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol

3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol (PubChem CID 171301666) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol.

Molecular Properties

Compound Name3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
PubChem CID171301666
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
SMILESCc1ccc([C@@H](CC(C)C)N2CCNCC2)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11(2)10-14(18-8-6-17-7-9-18)13-5-4-12(3)15(16(13)20)19(21)22/h4-5,11,14,17,20H,6-10H2,1-3H3/t14-/m1/s1
InChIKeyJNSUHSJNFLBWOF-CQSZACIVSA-N
XLogP2.60
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.60
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

6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
CID 171301644
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171297587
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
CID 171299266
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol?
The IUPAC name of 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol (CID 171301666) is 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol.
What is the SMILES notation for 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol?
The canonical SMILES for 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol is Cc1ccc([C@@H](CC(C)C)N2CCNCC2)c(O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol?
The InChIKey is JNSUHSJNFLBWOF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(2)10-14(18-8-6-17-7-9-18)13-5-4-12(3)15(16(13)20)19(21)22/h4-5,11,14,17,20H,6-10H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol?
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol has a molecular weight of 307.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol is sourced from PubChem (CID 171301666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).