2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde

C19H27BrN2O — CID 87575327

IUPAC2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde
SMILESCc1cc(Br)cc(C)c1C(C=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C19H27BrN2O/c1-14-11-16(20)12-15(2)19(14)18(13-23)22-9-5-17(6-10-22)21-7-3-4-8-21/h11-13,17-18H,3-10H2,1-2H3
InChIKeyNUWVJIHNDVODIC-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.87
Rot. Bonds4

About 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde

2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde (PubChem CID 87575327) has the molecular formula C19H27BrN2O and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde
PubChem CID87575327
Molecular FormulaC19H27BrN2O
Molecular Weight379.34 g/mol
Exact Mass378.13
IUPAC Name2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde
SMILESCc1cc(Br)cc(C)c1C(C=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C19H27BrN2O/c1-14-11-16(20)12-15(2)19(14)18(13-23)22-9-5-17(6-10-22)21-7-3-4-8-21/h11-13,17-18H,3-10H2,1-2H3
InChIKeyNUWVJIHNDVODIC-UHFFFAOYSA-N
XLogP3.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.87
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 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde (CID 87575327) is 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde is Cc1cc(Br)cc(C)c1C(C=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde?
The InChIKey is NUWVJIHNDVODIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O/c1-14-11-16(20)12-15(2)19(14)18(13-23)22-9-5-17(6-10-22)21-7-3-4-8-21/h11-13,17-18H,3-10H2,1-2H3.
What are the key properties of 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde?
2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde has a molecular weight of 379.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde is sourced from PubChem (CID 87575327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).