2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde

C16H23BrN2O — CID 89239415

IUPAC2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
SMILESCC(C)N1CCN(Cc2ccc(C(Br)C=O)cc2)CC1
InChIInChI=1S/C16H23BrN2O/c1-13(2)19-9-7-18(8-10-19)11-14-3-5-15(6-4-14)16(17)12-20/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyLUCXHLMZEVRILC-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.85
Rot. Bonds5

About 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde

2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde (PubChem CID 89239415) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
PubChem CID89239415
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
SMILESCC(C)N1CCN(Cc2ccc(C(Br)C=O)cc2)CC1
InChIInChI=1S/C16H23BrN2O/c1-13(2)19-9-7-18(8-10-19)11-14-3-5-15(6-4-14)16(17)12-20/h3-6,12-13,16H,7-11H2,1-2H3
InChIKeyLUCXHLMZEVRILC-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-2-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]acetaldehyde
CID 89239465
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride
CID 164606828
tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123928269
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
CID 117334946
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 59242663
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
ethane;1-[(3-fluoro-4-propan-2-ylphenyl)methyl]-4-propan-2-ylpiperazine
CID 145147233
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
dicopper;5-[[4,7-di(propan-2-yl)-1,4,7-triazonan-1-yl]methyl]-2-formyl-3-methylphenolate;trichloride
CID 71721982

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde (CID 89239415) is 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde is CC(C)N1CCN(Cc2ccc(C(Br)C=O)cc2)CC1.
What is the InChIKey of 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
The InChIKey is LUCXHLMZEVRILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-13(2)19-9-7-18(8-10-19)11-14-3-5-15(6-4-14)16(17)12-20/h3-6,12-13,16H,7-11H2,1-2H3.
What are the key properties of 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde has a molecular weight of 339.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde is sourced from PubChem (CID 89239415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).