1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium

C15H25N3O2+2 — CID 6935093

IUPAC1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
SMILESCC[C@H](C)[NH+]1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O2/c1-3-13(2)17-10-8-16(9-11-17)12-14-6-4-5-7-15(14)18(19)20/h4-7,13H,3,8-12H2,1-2H3/p+2/t13-/m0/s1
InChIKeyBOLOJYIWPISLML-ZDUSSCGKSA-P
MW279.38 g/mol
LogP-0.32
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium

1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 6935093) has the molecular formula C15H25N3O2+2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID6935093
Molecular FormulaC15H25N3O2+2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
SMILESCC[C@H](C)[NH+]1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H23N3O2/c1-3-13(2)17-10-8-16(9-11-17)12-14-6-4-5-7-15(14)18(19)20/h4-7,13H,3,8-12H2,1-2H3/p+2/t13-/m0/s1
InChIKeyBOLOJYIWPISLML-ZDUSSCGKSA-P
XLogP-0.32
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
1-(2-methylheptyl)-2-nitrobenzene
CID 170184203
N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
1-[(2-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine-1,4-diium
CID 8596307
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium
CID 7445631
4-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium (CID 6935093) is 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium is CC[C@H](C)[NH+]1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is BOLOJYIWPISLML-ZDUSSCGKSA-P. The full InChI is InChI=1S/C15H23N3O2/c1-3-13(2)17-10-8-16(9-11-17)12-14-6-4-5-7-15(14)18(19)20/h4-7,13H,3,8-12H2,1-2H3/p+2/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium?
1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium has a molecular weight of 279.38 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6935093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).