4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline

C18H20ClN3O2 — CID 86055139

IUPAC4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline
SMILESNc1ccc(C(c2ccc(Cl)cc2)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O2/c19-15-7-4-13(5-8-15)18(21-10-2-1-3-11-21)14-6-9-16(20)17(12-14)22(23)24/h4-9,12,18H,1-3,10-11,20H2
InChIKeyAKUYBZAIYUPJFM-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.41
Rot. Bonds4

About 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline

4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline (PubChem CID 86055139) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline
PubChem CID86055139
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline
SMILESNc1ccc(C(c2ccc(Cl)cc2)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O2/c19-15-7-4-13(5-8-15)18(21-10-2-1-3-11-21)14-6-9-16(20)17(12-14)22(23)24/h4-9,12,18H,1-3,10-11,20H2
InChIKeyAKUYBZAIYUPJFM-UHFFFAOYSA-N
XLogP4.41
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline?
The IUPAC name of 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline (CID 86055139) is 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline.
What is the SMILES notation for 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline?
The canonical SMILES for 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline is Nc1ccc(C(c2ccc(Cl)cc2)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline?
The InChIKey is AKUYBZAIYUPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-7-4-13(5-8-15)18(21-10-2-1-3-11-21)14-6-9-16(20)17(12-14)22(23)24/h4-9,12,18H,1-3,10-11,20H2.
What are the key properties of 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline?
4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline has a molecular weight of 345.83 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline is sourced from PubChem (CID 86055139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).