1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine

C17H25N3O2 — CID 133396202

IUPAC1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
SMILESCc1ccc(N2CCC(N3CCCC3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O2/c1-13-5-6-16(17(12-13)20(21)22)18-10-7-15(8-11-18)19-9-3-4-14(19)2/h5-6,12,14-15H,3-4,7-11H2,1-2H3
InChIKeyVKTVKZYZQKLLLT-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.36
Rot. Bonds3

About 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine

1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine (PubChem CID 133396202) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
PubChem CID133396202
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
SMILESCc1ccc(N2CCC(N3CCCC3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O2/c1-13-5-6-16(17(12-13)20(21)22)18-10-7-15(8-11-18)19-9-3-4-14(19)2/h5-6,12,14-15H,3-4,7-11H2,1-2H3
InChIKeyVKTVKZYZQKLLLT-UHFFFAOYSA-N
XLogP3.36
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
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-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine
CID 133389453
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine (CID 133396202) is 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine is Cc1ccc(N2CCC(N3CCCC3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine?
The InChIKey is VKTVKZYZQKLLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-5-6-16(17(12-13)20(21)22)18-10-7-15(8-11-18)19-9-3-4-14(19)2/h5-6,12,14-15H,3-4,7-11H2,1-2H3.
What are the key properties of 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine?
1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine has a molecular weight of 303.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine is sourced from PubChem (CID 133396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).