4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde

C13H19BrN2O — CID 63695237

IUPAC4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
SMILESCN(C)CCCN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C13H19BrN2O/c1-15(2)7-4-8-16(3)13-9-12(14)6-5-11(13)10-17/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyXXRPYCVURLVWMT-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.65
Rot. Bonds6

About 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde

4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde (PubChem CID 63695237) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
PubChem CID63695237
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
SMILESCN(C)CCCN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C13H19BrN2O/c1-15(2)7-4-8-16(3)13-9-12(14)6-5-11(13)10-17/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyXXRPYCVURLVWMT-UHFFFAOYSA-N
XLogP2.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde?
The IUPAC name of 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde (CID 63695237) is 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde is CN(C)CCCN(C)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde?
The InChIKey is XXRPYCVURLVWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-15(2)7-4-8-16(3)13-9-12(14)6-5-11(13)10-17/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde?
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde has a molecular weight of 299.21 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde is sourced from PubChem (CID 63695237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).