1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine

C14H19ClN2O3 — CID 61221110

IUPAC1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
SMILESCCOC1CCN(c2ccc([N+](=O)[O-])cc2CCl)CC1
InChIInChI=1S/C14H19ClN2O3/c1-2-20-13-5-7-16(8-6-13)14-4-3-12(17(18)19)9-11(14)10-15/h3-4,9,13H,2,5-8,10H2,1H3
InChIKeyQHTFBBYXJMJASO-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.34
Rot. Bonds5

About 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine

1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine (PubChem CID 61221110) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
PubChem CID61221110
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
SMILESCCOC1CCN(c2ccc([N+](=O)[O-])cc2CCl)CC1
InChIInChI=1S/C14H19ClN2O3/c1-2-20-13-5-7-16(8-6-13)14-4-3-12(17(18)19)9-11(14)10-15/h3-4,9,13H,2,5-8,10H2,1H3
InChIKeyQHTFBBYXJMJASO-UHFFFAOYSA-N
XLogP3.34
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine?
The IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine (CID 61221110) is 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine?
The canonical SMILES for 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine is CCOC1CCN(c2ccc([N+](=O)[O-])cc2CCl)CC1.
What is the InChIKey of 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine?
The InChIKey is QHTFBBYXJMJASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-20-13-5-7-16(8-6-13)14-4-3-12(17(18)19)9-11(14)10-15/h3-4,9,13H,2,5-8,10H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine?
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine has a molecular weight of 298.77 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine is sourced from PubChem (CID 61221110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).