4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde

C12H17BrN2O — CID 63695233

IUPAC4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
SMILESCN(C)CCN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C12H17BrN2O/c1-14(2)6-7-15(3)12-8-11(13)5-4-10(12)9-16/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGAXGTPSEUYHJBO-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.26
Rot. Bonds5

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

4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde (PubChem CID 63695233) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
PubChem CID63695233
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
SMILESCN(C)CCN(C)c1cc(Br)ccc1C=O
InChIInChI=1S/C12H17BrN2O/c1-14(2)6-7-15(3)12-8-11(13)5-4-10(12)9-16/h4-5,8-9H,6-7H2,1-3H3
InChIKeyGAXGTPSEUYHJBO-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.26
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-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde (CID 63695233) is 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde is CN(C)CCN(C)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
The InChIKey is GAXGTPSEUYHJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-14(2)6-7-15(3)12-8-11(13)5-4-10(12)9-16/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde?
4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde has a molecular weight of 285.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde is sourced from PubChem (CID 63695233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).