1-[(3-methyl-5-nitrophenyl)methyl]piperazine

C12H17N3O2 — CID 82510494

IUPAC1-[(3-methyl-5-nitrophenyl)methyl]piperazine
SMILESCc1cc(CN2CCNCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-10-6-11(8-12(7-10)15(16)17)9-14-4-2-13-3-5-14/h6-8,13H,2-5,9H2,1H3
InChIKeyXZUYZHBJQWUPKQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.31
Rot. Bonds3

About 1-[(3-methyl-5-nitrophenyl)methyl]piperazine

1-[(3-methyl-5-nitrophenyl)methyl]piperazine (PubChem CID 82510494) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(3-methyl-5-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-methyl-5-nitrophenyl)methyl]piperazine
PubChem CID82510494
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[(3-methyl-5-nitrophenyl)methyl]piperazine
SMILESCc1cc(CN2CCNCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-10-6-11(8-12(7-10)15(16)17)9-14-4-2-13-3-5-14/h6-8,13H,2-5,9H2,1H3
InChIKeyXZUYZHBJQWUPKQ-UHFFFAOYSA-N
XLogP1.31
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.31
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

N-tert-butyl-1-[(3-methyl-5-nitrophenyl)methyl]piperidine-4-carboxamide
CID 131736801
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-methyl-3-nitro-5-(nitromethyl)benzene
CID 101326859
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178
1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
CID 115981532
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510
[3-methyl-5-(piperazin-1-ylmethyl)phenyl]-morpholin-4-ylmethanone
CID 174835880
2-methoxy-4-nitro-6-(3-piperazin-1-ylpropyl)phenol
CID 112720063
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
CID 11296475

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-5-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-methyl-5-nitrophenyl)methyl]piperazine (CID 82510494) is 1-[(3-methyl-5-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-methyl-5-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-methyl-5-nitrophenyl)methyl]piperazine is Cc1cc(CN2CCNCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methyl-5-nitrophenyl)methyl]piperazine?
The InChIKey is XZUYZHBJQWUPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-10-6-11(8-12(7-10)15(16)17)9-14-4-2-13-3-5-14/h6-8,13H,2-5,9H2,1H3.
What are the key properties of 1-[(3-methyl-5-nitrophenyl)methyl]piperazine?
1-[(3-methyl-5-nitrophenyl)methyl]piperazine has a molecular weight of 235.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-5-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 82510494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).