2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde

C21H26BrN3O — CID 87247976

IUPAC2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCCCC1c1cccc(CNCCNc2ccccc2Br)c1
InChIInChI=1S/C21H26BrN3O/c22-19-8-1-2-9-20(19)24-12-11-23-15-17-6-5-7-18(14-17)21-10-3-4-13-25(21)16-26/h1-2,5-9,14,16,21,23-24H,3-4,10-13,15H2
InChIKeyRPZRLPPJTZHXSL-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.33
Rot. Bonds8

About 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde

2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde (PubChem CID 87247976) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde
PubChem CID87247976
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde
SMILESO=CN1CCCCC1c1cccc(CNCCNc2ccccc2Br)c1
InChIInChI=1S/C21H26BrN3O/c22-19-8-1-2-9-20(19)24-12-11-23-15-17-6-5-7-18(14-17)21-10-3-4-13-25(21)16-26/h1-2,5-9,14,16,21,23-24H,3-4,10-13,15H2
InChIKeyRPZRLPPJTZHXSL-UHFFFAOYSA-N
XLogP4.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde (CID 87247976) is 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde is O=CN1CCCCC1c1cccc(CNCCNc2ccccc2Br)c1.
What is the InChIKey of 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde?
The InChIKey is RPZRLPPJTZHXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O/c22-19-8-1-2-9-20(19)24-12-11-23-15-17-6-5-7-18(14-17)21-10-3-4-13-25(21)16-26/h1-2,5-9,14,16,21,23-24H,3-4,10-13,15H2.
What are the key properties of 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde?
2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde has a molecular weight of 416.36 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2-bromoanilino)ethylamino]methyl]phenyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 87247976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).