1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride

C18H29ClN4O2 — CID 120967908

IUPAC1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCC(C)c1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-14(2)17-4-3-15(11-18(17)22(23)24)12-20-8-5-16(13-20)21-9-6-19-7-10-21;/h3-4,11,14,16,19H,5-10,12-13H2,1-2H3;1H
InChIKeyAUAGFPXQZGMIOT-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.62
Rot. Bonds5

About 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride

1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride (PubChem CID 120967908) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
PubChem CID120967908
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCC(C)c1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-14(2)17-4-3-15(11-18(17)22(23)24)12-20-8-5-16(13-20)21-9-6-19-7-10-21;/h3-4,11,14,16,19H,5-10,12-13H2,1-2H3;1H
InChIKeyAUAGFPXQZGMIOT-UHFFFAOYSA-N
XLogP2.62
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.62
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-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 75509507
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
4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 120909313
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[1-[[4-(4-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968141
(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 155949987
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The IUPAC name of 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride (CID 120967908) is 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The canonical SMILES for 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride is CC(C)c1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The InChIKey is AUAGFPXQZGMIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.ClH/c1-14(2)17-4-3-15(11-18(17)22(23)24)12-20-8-5-16(13-20)21-9-6-19-7-10-21;/h3-4,11,14,16,19H,5-10,12-13H2,1-2H3;1H.
What are the key properties of 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride is sourced from PubChem (CID 120967908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).