1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine

C16H24N4O2 — CID 120968332

IUPAC1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESCc1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O2/c1-13-2-3-14(10-16(13)20(21)22)11-18-7-4-15(12-18)19-8-5-17-6-9-19/h2-3,10,15,17H,4-9,11-12H2,1H3
InChIKeyWRBRRBSBVDKNSR-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.38
Rot. Bonds4

About 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine

1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine (PubChem CID 120968332) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
PubChem CID120968332
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESCc1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O2/c1-13-2-3-14(10-16(13)20(21)22)11-18-7-4-15(12-18)19-8-5-17-6-9-19/h2-3,10,15,17H,4-9,11-12H2,1H3
InChIKeyWRBRRBSBVDKNSR-UHFFFAOYSA-N
XLogP1.38
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride
CID 120968419
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968440
(4-methyl-3-nitrophenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143257047
1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967554
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
1-[1-[[4-(4-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968141
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine (CID 120968332) is 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine is Cc1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is WRBRRBSBVDKNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-13-2-3-14(10-16(13)20(21)22)11-18-7-4-15(12-18)19-8-5-17-6-9-19/h2-3,10,15,17H,4-9,11-12H2,1H3.
What are the key properties of 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 304.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 120968332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).