1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine

C20H24N2O3 — CID 3069163

IUPAC1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccc(OCCCN2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3/c23-22(24)19-7-9-20(10-8-19)25-16-4-13-21-14-11-18(12-15-21)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-16H2
InChIKeyMJLMIVQYZHTAHO-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.24
Rot. Bonds7

About 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine

1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine (PubChem CID 3069163) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine
PubChem CID3069163
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccc(OCCCN2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N2O3/c23-22(24)19-7-9-20(10-8-19)25-16-4-13-21-14-11-18(12-15-21)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-16H2
InChIKeyMJLMIVQYZHTAHO-UHFFFAOYSA-N
XLogP4.24
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 14645090
4-[(4-Nitro-phenoxy)-phenyl-methyl]-piperidine
CID 9926786
N,N-dimethyl-3-(4-nitrophenoxy)-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)propan-1-amine
CID 24947572
p-(Benzyloxy)nitrobenzene
CID 70842
N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 14645095
2-[3-(2-Nitrophenoxy)propyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 2948811
1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 42598496
1-Cyclopropylmethyl-4-(4-nitro-phenoxymethyl)-piperidine;0.75hydrate
CID 10334410
2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 11056631
2-(2-Ethoxy-phenoxymethyl)-4-(4-nitro-benzyl)-morpholine
CID 11176211
4-[3-[4-[Bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]aniline
CID 14407114
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine?
The IUPAC name of 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine (CID 3069163) is 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine?
The canonical SMILES for 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine is O=[N+]([O-])c1ccc(OCCCN2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine?
The InChIKey is MJLMIVQYZHTAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-22(24)19-7-9-20(10-8-19)25-16-4-13-21-14-11-18(12-15-21)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-16H2.
What are the key properties of 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine?
1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine has a molecular weight of 340.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenoxy)propyl]-4-phenylpiperidine is sourced from PubChem (CID 3069163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).