3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine

C15H23N3O2 — CID 63863675

IUPAC3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine
SMILESCc1ccc(C(C)N2CC(C)NC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-10-5-6-14(7-15(10)18(19)20)13(4)17-8-11(2)16-12(3)9-17/h5-7,11-13,16H,8-9H2,1-4H3
InChIKeyTWSUMEWEFNAKFE-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.65
Rot. Bonds3

About 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine

3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine (PubChem CID 63863675) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine
PubChem CID63863675
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine
SMILESCc1ccc(C(C)N2CC(C)NC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-10-5-6-14(7-15(10)18(19)20)13(4)17-8-11(2)16-12(3)9-17/h5-7,11-13,16H,8-9H2,1-4H3
InChIKeyTWSUMEWEFNAKFE-UHFFFAOYSA-N
XLogP2.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.65
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

4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 103575508
4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067117
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
N-methyl-1-[1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 115316091
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
1-[1-(3,4-dimethylphenyl)ethyl]-3-methylpiperazine
CID 65418520
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
The IUPAC name of 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine (CID 63863675) is 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine is Cc1ccc(C(C)N2CC(C)NC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
The InChIKey is TWSUMEWEFNAKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10-5-6-14(7-15(10)18(19)20)13(4)17-8-11(2)16-12(3)9-17/h5-7,11-13,16H,8-9H2,1-4H3.
What are the key properties of 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine has a molecular weight of 277.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 63863675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).