1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde

C13H16BrNO — CID 62654242

IUPAC1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c14-12-5-3-4-11(8-12)9-15-7-2-1-6-13(15)10-16/h3-5,8,10,13H,1-2,6-7,9H2
InChIKeyIKRYPMOTXZHUQF-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.00
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde

1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde (PubChem CID 62654242) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde
PubChem CID62654242
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO/c14-12-5-3-4-11(8-12)9-15-7-2-1-6-13(15)10-16/h3-5,8,10,13H,1-2,6-7,9H2
InChIKeyIKRYPMOTXZHUQF-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.00
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 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde (CID 62654242) is 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde is O=CC1CCCCN1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde?
The InChIKey is IKRYPMOTXZHUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-12-5-3-4-11(8-12)9-15-7-2-1-6-13(15)10-16/h3-5,8,10,13H,1-2,6-7,9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde?
1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde has a molecular weight of 282.18 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 62654242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).