2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol

C17H25N3O3 — CID 171547460

IUPAC2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol
SMILESCC(C)(O)C1CN(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,21)13-11-19(12-13)15-7-9-18(10-8-15)14-3-5-16(6-4-14)20(22)23/h3-6,13,15,21H,7-12H2,1-2H3
InChIKeyFLESQTDZBCFXQG-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.27
Rot. Bonds4

About 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol

2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol (PubChem CID 171547460) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol
PubChem CID171547460
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol
SMILESCC(C)(O)C1CN(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,21)13-11-19(12-13)15-7-9-18(10-8-15)14-3-5-16(6-4-14)20(22)23/h3-6,13,15,21H,7-12H2,1-2H3
InChIKeyFLESQTDZBCFXQG-UHFFFAOYSA-N
XLogP2.27
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
1-[1-(4-nitrophenyl)piperidin-4-yl]piperidine-4-carboxamide
CID 172592234
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
tert-butyl 4-[2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-6-yl]piperidine-1-carboxylate
CID 166142994
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol (CID 171547460) is 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol is CC(C)(O)C1CN(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol?
The InChIKey is FLESQTDZBCFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,21)13-11-19(12-13)15-7-9-18(10-8-15)14-3-5-16(6-4-14)20(22)23/h3-6,13,15,21H,7-12H2,1-2H3.
What are the key properties of 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol?
2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol has a molecular weight of 319.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-nitrophenyl)piperidin-4-yl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 171547460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).