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

C15H21ClN4O2 — CID 120968007

IUPAC1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCC(N3CCNCC3)C2)cc1Cl
InChIInChI=1S/C15H21ClN4O2/c16-14-9-12(1-2-15(14)20(21)22)10-18-6-3-13(11-18)19-7-4-17-5-8-19/h1-2,9,13,17H,3-8,10-11H2
InChIKeyQKYHVAALNGIAOA-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.73
Rot. Bonds4

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

1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine (PubChem CID 120968007) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
PubChem CID120968007
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCC(N3CCNCC3)C2)cc1Cl
InChIInChI=1S/C15H21ClN4O2/c16-14-9-12(1-2-15(14)20(21)22)10-18-6-3-13(11-18)19-7-4-17-5-8-19/h1-2,9,13,17H,3-8,10-11H2
InChIKeyQKYHVAALNGIAOA-UHFFFAOYSA-N
XLogP1.73
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.73
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-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride
CID 120968419
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836640
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[1-[(3-chloro-4-fluorophenyl)methyl]azetidin-3-yl]piperazine
CID 81154667
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120841447
2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide
CID 120967927
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine (CID 120968007) is 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine is O=[N+]([O-])c1ccc(CN2CCC(N3CCNCC3)C2)cc1Cl.
What is the InChIKey of 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is QKYHVAALNGIAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c16-14-9-12(1-2-15(14)20(21)22)10-18-6-3-13(11-18)19-7-4-17-5-8-19/h1-2,9,13,17H,3-8,10-11H2.
What are the key properties of 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine?
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 324.81 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 120968007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).