2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde

C12H16FNO2 — CID 115223071

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
SMILESCCOc1ccc(CN(C)CC=O)cc1F
InChIInChI=1S/C12H16FNO2/c1-3-16-12-5-4-10(8-11(12)13)9-14(2)6-7-15/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyVWNKDIGRPDNONA-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.86
Rot. Bonds6

About 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde

2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde (PubChem CID 115223071) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
PubChem CID115223071
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde
SMILESCCOc1ccc(CN(C)CC=O)cc1F
InChIInChI=1S/C12H16FNO2/c1-3-16-12-5-4-10(8-11(12)13)9-14(2)6-7-15/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyVWNKDIGRPDNONA-UHFFFAOYSA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.86
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

5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
N'-[(4-ethoxy-3-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206517
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
3-N-[(4-ethoxy-3-fluorophenyl)methyl]-3-N-methylpropane-1,2,3-triamine
CID 115119848
[1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243556
1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242382
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840428
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 115195519
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]propanenitrile
CID 115130268
2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde (CID 115223071) is 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde is CCOc1ccc(CN(C)CC=O)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde?
The InChIKey is VWNKDIGRPDNONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-3-16-12-5-4-10(8-11(12)13)9-14(2)6-7-15/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde?
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde has a molecular weight of 225.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]acetaldehyde is sourced from PubChem (CID 115223071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).