1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride

C16H25ClN4O2 — CID 120897398

IUPAC1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
SMILESCC1(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)CCNC1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-16(6-7-17-12-16)13-18-8-10-19(11-9-18)14-4-2-3-5-15(14)20(21)22;/h2-5,17H,6-13H2,1H3;1H
InChIKeyGHZZFNYQEZECEZ-UHFFFAOYSA-N
MW340.86 g/mol
LogP2.14
Rot. Bonds4

About 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride

1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride (PubChem CID 120897398) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
PubChem CID120897398
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
SMILESCC1(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)CCNC1.Cl
InChIInChI=1S/C16H24N4O2.ClH/c1-16(6-7-17-12-16)13-18-8-10-19(11-9-18)14-4-2-3-5-15(14)20(21)22;/h2-5,17H,6-13H2,1H3;1H
InChIKeyGHZZFNYQEZECEZ-UHFFFAOYSA-N
XLogP2.14
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.14
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-(2,3-difluorophenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
CID 120900542
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-[(2-chlorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120898158
N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]-1-(2-nitrophenyl)methanamine;hydrochloride
CID 120898493
1-(3-methoxyphenyl)-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120897429
1-[(3-methylpyrrolidin-3-yl)methyl]-4-(3-nitropyrazol-1-yl)piperidine;hydrochloride
CID 120904484
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone;hydrochloride
CID 119681356
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-[(3-methylpyrrolidin-3-yl)methyl]-4-pyridazin-3-yl-1,4-diazepane;hydrochloride
CID 120900106
1-ethyl-4-[(3-methylpyrrolidin-3-yl)methyl]-2,3-dihydroquinoxaline
CID 120902163

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride (CID 120897398) is 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride is CC1(CN2CCN(c3ccccc3[N+](=O)[O-])CC2)CCNC1.Cl.
What is the InChIKey of 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
The InChIKey is GHZZFNYQEZECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.ClH/c1-16(6-7-17-12-16)13-18-8-10-19(11-9-18)14-4-2-3-5-15(14)20(21)22;/h2-5,17H,6-13H2,1H3;1H.
What are the key properties of 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride has a molecular weight of 340.86 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylpyrrolidin-3-yl)methyl]-4-(2-nitrophenyl)piperazine;hydrochloride is sourced from PubChem (CID 120897398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).