4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde

C16H25FN2O — CID 102994591

IUPAC4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde
SMILESCCN(CC)CCCN(CC)c1ccc(C=O)cc1F
InChIInChI=1S/C16H25FN2O/c1-4-18(5-2)10-7-11-19(6-3)16-9-8-14(13-20)12-15(16)17/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeySYOAUVBGWUVHEV-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.20
Rot. Bonds9

About 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde

4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde (PubChem CID 102994591) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde
PubChem CID102994591
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde
SMILESCCN(CC)CCCN(CC)c1ccc(C=O)cc1F
InChIInChI=1S/C16H25FN2O/c1-4-18(5-2)10-7-11-19(6-3)16-9-8-14(13-20)12-15(16)17/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeySYOAUVBGWUVHEV-UHFFFAOYSA-N
XLogP3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Bis(dimethylamino)benzophenone
CID 7031
4-(Dimethylamino)Benzaldehyde
CID 7479
4-(Diethylamino)benzaldehyde
CID 67114
4-(Bis(2-chloroethyl)amino)benzaldehyde
CID 71018
4,4'-Bis(diethylamino)benzophenone
CID 66663
1-[3-Fluoro-4-(piperidin-1-yl)phenyl]ethan-1-one
CID 775592
2-Fluoro-6-(pyrrolidin-1-yl)benzaldehyde
CID 3822448
4-(1-Pyrrolidinyl)benzaldehyde
CID 104037
4-Dimethylaminoacetophenone
CID 75037
4-(4-Methyl-1-piperazinyl)acetophenone
CID 33551
4-(4-Methylpiperazin-1-yl)benzaldehyde
CID 736533
4-(Azepan-1-yl)benzaldehyde
CID 2507867

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde?
The IUPAC name of 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde (CID 102994591) is 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde is CCN(CC)CCCN(CC)c1ccc(C=O)cc1F.
What is the InChIKey of 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde?
The InChIKey is SYOAUVBGWUVHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-4-18(5-2)10-7-11-19(6-3)16-9-8-14(13-20)12-15(16)17/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde?
4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde has a molecular weight of 280.39 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde is sourced from PubChem (CID 102994591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).