4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine

C18H28N2O3 — CID 143514684

IUPAC4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine
SMILESCCC(C)c1cc([N+](=O)[O-])ccc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C18H28N2O3/c1-5-14(4)17-12-15(20(21)22)6-7-18(17)23-16-8-10-19(11-9-16)13(2)3/h6-7,12-14,16H,5,8-11H2,1-4H3
InChIKeyBCYPXZGCKBQVQT-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.36
Rot. Bonds6

About 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine

4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine (PubChem CID 143514684) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine
PubChem CID143514684
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine
SMILESCCC(C)c1cc([N+](=O)[O-])ccc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C18H28N2O3/c1-5-14(4)17-12-15(20(21)22)6-7-18(17)23-16-8-10-19(11-9-16)13(2)3/h6-7,12-14,16H,5,8-11H2,1-4H3
InChIKeyBCYPXZGCKBQVQT-UHFFFAOYSA-N
XLogP4.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.36
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

(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
CID 104890357
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
CID 22181168
4-nitro-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887533
2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
CID 119802701
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
8-methyl-3-(2-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68944112
2-cyclohexyloxy-N-(2-methylpropyl)-5-nitrobenzamide
CID 101094678
3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxyaniline
CID 170327200
2-cyclobutyloxy-N,N-dimethyl-5-nitroaniline
CID 170769157
6-nitro-3-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazol-2-one
CID 58884993
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722

Frequently Asked Questions

What is the IUPAC name of 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine?
The IUPAC name of 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine (CID 143514684) is 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine?
The canonical SMILES for 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine is CCC(C)c1cc([N+](=O)[O-])ccc1OC1CCN(C(C)C)CC1.
What is the InChIKey of 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine?
The InChIKey is BCYPXZGCKBQVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-14(4)17-12-15(20(21)22)6-7-18(17)23-16-8-10-19(11-9-16)13(2)3/h6-7,12-14,16H,5,8-11H2,1-4H3.
What are the key properties of 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine?
4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine has a molecular weight of 320.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butan-2-yl-4-nitrophenoxy)-1-propan-2-ylpiperidine is sourced from PubChem (CID 143514684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).