2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde

C19H20BrNO — CID 129753467

IUPAC2-(4-benzylpiperidin-1-yl)-4-bromobenzaldehyde
SMILESC1CN(CCC1CC2=CC=CC=C2)C3=C(C=CC(=C3)Br)C=O
InChIInChI=1S/C19H20BrNO/c20-18-7-6-17(14-22)19(13-18)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2
InChIKeyHYCCDWXOSOELJA-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.90
Rot. Bonds4

About 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde

2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde (PubChem CID 129753467) has the molecular formula C19H20BrNO and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-4-bromobenzaldehyde.

Molecular Properties

Compound Name2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde
PubChem CID129753467
Molecular FormulaC19H20BrNO
Molecular Weight358.30 g/mol
Exact Mass357.07
IUPAC Name2-(4-benzylpiperidin-1-yl)-4-bromobenzaldehyde
SMILESC1CN(CCC1CC2=CC=CC=C2)C3=C(C=CC(=C3)Br)C=O
InChIInChI=1S/C19H20BrNO/c20-18-7-6-17(14-22)19(13-18)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2
InChIKeyHYCCDWXOSOELJA-UHFFFAOYSA-N
XLogP4.90
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity347

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde?
The IUPAC name of 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde (CID 129753467) is 2-(4-benzylpiperidin-1-yl)-4-bromobenzaldehyde.
What is the SMILES notation for 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde?
The canonical SMILES for 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde is C1CN(CCC1CC2=CC=CC=C2)C3=C(C=CC(=C3)Br)C=O.
What is the InChIKey of 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde?
The InChIKey is HYCCDWXOSOELJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO/c20-18-7-6-17(14-22)19(13-18)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2.
What are the key properties of 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde?
2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde has a molecular weight of 358.30 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde is sourced from PubChem (CID 129753467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).