1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine

C17H26N2O4 — CID 146317632

IUPAC1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)18-9-7-13(8-10-18)12-23-16-11-14(19(20)21)5-6-15(16)22-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyKHAHBKRBNJJOJA-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.49
Rot. Bonds5

About 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine

1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine (PubChem CID 146317632) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
PubChem CID146317632
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine
SMILESCOc1ccc([N+](=O)[O-])cc1OCC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)18-9-7-13(8-10-18)12-23-16-11-14(19(20)21)5-6-15(16)22-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyKHAHBKRBNJJOJA-UHFFFAOYSA-N
XLogP3.49
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
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

4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
2-methoxy-5-nitrophenol;4-[(2-methoxy-4-nitrophenoxy)methyl]piperidine-1-carbaldehyde
CID 87886391
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
N-[2-(2-methoxy-5-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 61386073
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine?
The IUPAC name of 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine (CID 146317632) is 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine is COc1ccc([N+](=O)[O-])cc1OCC1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine?
The InChIKey is KHAHBKRBNJJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)18-9-7-13(8-10-18)12-23-16-11-14(19(20)21)5-6-15(16)22-4/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine?
1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine has a molecular weight of 322.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(2-methoxy-5-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 146317632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).