1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine

C15H23N3O2 — CID 171304232

IUPAC1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine
SMILESCCC(C)[C@H](c1ccccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C15H23N3O2/c1-3-12(2)15(17-10-8-16-9-11-17)13-6-4-5-7-14(13)18(19)20/h4-7,12,15-16H,3,8-11H2,1-2H3/t12?,15-/m1/s1
InChIKeyCCUBLFHBWCKUDS-WPZCJLIBSA-N
MW277.37 g/mol
LogP2.59
Rot. Bonds5

About 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine

1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine (PubChem CID 171304232) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine
PubChem CID171304232
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine
SMILESCCC(C)[C@H](c1ccccc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C15H23N3O2/c1-3-12(2)15(17-10-8-16-9-11-17)13-6-4-5-7-14(13)18(19)20/h4-7,12,15-16H,3,8-11H2,1-2H3/t12?,15-/m1/s1
InChIKeyCCUBLFHBWCKUDS-WPZCJLIBSA-N
XLogP2.59
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304233
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
1-[(1S)-1-(4-chloro-3-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305349
1-[(1S)-2-methyl-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171304997
3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171305124
1-[1-[1-(2-nitrophenyl)ethyl]azetidin-3-yl]piperazine
CID 66201068
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine?
The IUPAC name of 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine (CID 171304232) is 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine is CCC(C)[C@H](c1ccccc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine?
The InChIKey is CCUBLFHBWCKUDS-WPZCJLIBSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-12(2)15(17-10-8-16-9-11-17)13-6-4-5-7-14(13)18(19)20/h4-7,12,15-16H,3,8-11H2,1-2H3/t12?,15-/m1/s1.
What are the key properties of 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine?
1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine has a molecular weight of 277.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methyl-1-(2-nitrophenyl)butyl]piperazine is sourced from PubChem (CID 171304232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).