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

C16H16BrNO — CID 63534951

IUPAC4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde
SMILESCc1ccccc1CN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C16H16BrNO/c1-12-5-3-4-6-13(12)10-18(2)16-9-15(17)8-7-14(16)11-19/h3-9,11H,10H2,1-2H3
InChIKeySKTANZNNGQWXOO-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.21
Rot. Bonds4

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

4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde (PubChem CID 63534951) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde
PubChem CID63534951
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde
SMILESCc1ccccc1CN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C16H16BrNO/c1-12-5-3-4-6-13(12)10-18(2)16-9-15(17)8-7-14(16)11-19/h3-9,11H,10H2,1-2H3
InChIKeySKTANZNNGQWXOO-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-bromophenyl)methyl-methylamino]benzaldehyde
CID 63535972
4-bromo-2-[(2-fluorophenyl)methyl-methylamino]benzaldehyde
CID 61412218
4-bromo-2-[(2-chlorophenyl)methyl-methylamino]benzaldehyde
CID 63535119
5-bromo-2-(ethylaminomethyl)-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 63551348
2-(aminomethyl)-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]aniline
CID 114889484
4-bromo-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzaldehyde
CID 43526378
4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
CID 63695233
4-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde
CID 63836409
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
CID 63695237
5-bromo-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 2063319
4-bromo-2-[methyl(3-methylbutyl)amino]benzaldehyde
CID 61428831
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
The IUPAC name of 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde (CID 63534951) is 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde is Cc1ccccc1CN(C)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
The InChIKey is SKTANZNNGQWXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-12-5-3-4-6-13(12)10-18(2)16-9-15(17)8-7-14(16)11-19/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde?
4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde has a molecular weight of 318.21 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl-[(2-methylphenyl)methyl]amino]benzaldehyde is sourced from PubChem (CID 63534951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).