4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline

C22H36BrN3O — CID 162458015

IUPAC4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline
SMILESBrc1ccc(NCCCCN2CCCCC2)c(OCCN2CCCCC2)c1
InChIInChI=1S/C22H36BrN3O/c23-20-9-10-21(24-11-3-8-16-25-12-4-1-5-13-25)22(19-20)27-18-17-26-14-6-2-7-15-26/h9-10,19,24H,1-8,11-18H2
InChIKeyBVUNUUWKNZHUOT-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.99
Rot. Bonds10

About 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline

4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline (PubChem CID 162458015) has the molecular formula C22H36BrN3O and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline
PubChem CID162458015
Molecular FormulaC22H36BrN3O
Molecular Weight438.45 g/mol
Exact Mass437.20
IUPAC Name4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline
SMILESBrc1ccc(NCCCCN2CCCCC2)c(OCCN2CCCCC2)c1
InChIInChI=1S/C22H36BrN3O/c23-20-9-10-21(24-11-3-8-16-25-12-4-1-5-13-25)22(19-20)27-18-17-26-14-6-2-7-15-26/h9-10,19,24H,1-8,11-18H2
InChIKeyBVUNUUWKNZHUOT-UHFFFAOYSA-N
XLogP4.99
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline?
The IUPAC name of 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline (CID 162458015) is 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline.
What is the SMILES notation for 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline?
The canonical SMILES for 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline is Brc1ccc(NCCCCN2CCCCC2)c(OCCN2CCCCC2)c1.
What is the InChIKey of 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline?
The InChIKey is BVUNUUWKNZHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BrN3O/c23-20-9-10-21(24-11-3-8-16-25-12-4-1-5-13-25)22(19-20)27-18-17-26-14-6-2-7-15-26/h9-10,19,24H,1-8,11-18H2.
What are the key properties of 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline?
4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline has a molecular weight of 438.45 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline is sourced from PubChem (CID 162458015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).