4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine

C26H35BrN2O4 — CID 158749297

IUPAC4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine
SMILESCC1CCCN1.COc1cc(Br)ccc1C=O.COc1cc(N2CCCC2C)ccc1C=O
InChIInChI=1S/C13H17NO2.C8H7BrO2.C5H11N/c1-10-4-3-7-14(10)12-6-5-11(9-15)13(8-12)16-2;1-11-8-4-7(9)3-2-6(8)5-10;1-5-3-2-4-6-5/h5-6,8-10H,3-4,7H2,1-2H3;2-5H,1H3;5-6H,2-4H2,1H3
InChIKeyINGSAUWJCIQJPM-UHFFFAOYSA-N
MW519.48 g/mol
LogP5.52
Rot. Bonds5

About 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine

4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine (PubChem CID 158749297) has the molecular formula C26H35BrN2O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine.

Molecular Properties

Compound Name4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine
PubChem CID158749297
Molecular FormulaC26H35BrN2O4
Molecular Weight519.48 g/mol
Exact Mass518.18
IUPAC Name4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine
SMILESCC1CCCN1.COc1cc(Br)ccc1C=O.COc1cc(N2CCCC2C)ccc1C=O
InChIInChI=1S/C13H17NO2.C8H7BrO2.C5H11N/c1-10-4-3-7-14(10)12-6-5-11(9-15)13(8-12)16-2;1-11-8-4-7(9)3-2-6(8)5-10;1-5-3-2-4-6-5/h5-6,8-10H,3-4,7H2,1-2H3;2-5H,1H3;5-6H,2-4H2,1H3
InChIKeyINGSAUWJCIQJPM-UHFFFAOYSA-N
XLogP5.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine?
The IUPAC name of 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine (CID 158749297) is 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine.
What is the SMILES notation for 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine?
The canonical SMILES for 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine is CC1CCCN1.COc1cc(Br)ccc1C=O.COc1cc(N2CCCC2C)ccc1C=O.
What is the InChIKey of 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine?
The InChIKey is INGSAUWJCIQJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C8H7BrO2.C5H11N/c1-10-4-3-7-14(10)12-6-5-11(9-15)13(8-12)16-2;1-11-8-4-7(9)3-2-6(8)5-10;1-5-3-2-4-6-5/h5-6,8-10H,3-4,7H2,1-2H3;2-5H,1H3;5-6H,2-4H2,1H3.
What are the key properties of 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine?
4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine has a molecular weight of 519.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine is sourced from PubChem (CID 158749297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).