2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde

C16H16BrNO — CID 114060061

IUPAC2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde
SMILESCN(CCc1ccccc1)c1ccc(C=O)c(Br)c1
InChIInChI=1S/C16H16BrNO/c1-18(10-9-13-5-3-2-4-6-13)15-8-7-14(12-19)16(17)11-15/h2-8,11-12H,9-10H2,1H3
InChIKeyNPLYEXJFBABPPM-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.94
Rot. Bonds5

About 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde

2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde (PubChem CID 114060061) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde
PubChem CID114060061
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde
SMILESCN(CCc1ccccc1)c1ccc(C=O)c(Br)c1
InChIInChI=1S/C16H16BrNO/c1-18(10-9-13-5-3-2-4-6-13)15-8-7-14(12-19)16(17)11-15/h2-8,11-12H,9-10H2,1H3
InChIKeyNPLYEXJFBABPPM-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde?
The IUPAC name of 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde (CID 114060061) is 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde.
What is the SMILES notation for 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde?
The canonical SMILES for 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde is CN(CCc1ccccc1)c1ccc(C=O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde?
The InChIKey is NPLYEXJFBABPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-18(10-9-13-5-3-2-4-6-13)15-8-7-14(12-19)16(17)11-15/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde?
2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde has a molecular weight of 318.21 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[methyl(2-phenylethyl)amino]benzaldehyde is sourced from PubChem (CID 114060061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).