2-chloro-2-(diethylamino)acetaldehyde

C6H12ClNO — CID 88821682

IUPAC2-chloro-2-(diethylamino)acetaldehyde
SMILESCCN(CC)C(Cl)C=O
InChIInChI=1S/C6H12ClNO/c1-3-8(4-2)6(7)5-9/h5-6H,3-4H2,1-2H3
InChIKeyCXTGLNKTSHPSNO-UHFFFAOYSA-N
MW149.62 g/mol
LogP1.09
Rot. Bonds4

About 2-chloro-2-(diethylamino)acetaldehyde

2-chloro-2-(diethylamino)acetaldehyde (PubChem CID 88821682) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is 2-chloro-2-(diethylamino)acetaldehyde.

Molecular Properties

Compound Name2-chloro-2-(diethylamino)acetaldehyde
PubChem CID88821682
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Name2-chloro-2-(diethylamino)acetaldehyde
SMILESCCN(CC)C(Cl)C=O
InChIInChI=1S/C6H12ClNO/c1-3-8(4-2)6(7)5-9/h5-6H,3-4H2,1-2H3
InChIKeyCXTGLNKTSHPSNO-UHFFFAOYSA-N
XLogP1.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-2-(diethylamino)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dichloro-N,N-diethylprop-2-en-1-amine
CID 174695576
2-(diethylamino)butanal
CID 57012052
cadmium;N,N-diethylformamide
CID 157494696
(2S)-1-N,2-N,2-N-triethylpropane-1,2-diamine
CID 97170093
acetic acid;N,N-diethylformamide
CID 172752961
1-chloro-N,N,N',N'-tetraethylethane-1,2-diamine
CID 57473325
1-N,2-N,2-N-triethylpropane-1,2-diamine
CID 18364429
2-N,2-N-diethyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62557121
2-(diethylamino)-3-methyl-4-oxobutanoic acid
CID 143106312
1-N,1-N,1-N',1-N'-tetraethylprop-2-ene-1,1-diamine
CID 102472696
[1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate
CID 57277263
2-N,2-N,5-N,5-N-tetraethylhexane-2,5-diamine
CID 87407207

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(diethylamino)acetaldehyde?
The IUPAC name of 2-chloro-2-(diethylamino)acetaldehyde (CID 88821682) is 2-chloro-2-(diethylamino)acetaldehyde.
What is the SMILES notation for 2-chloro-2-(diethylamino)acetaldehyde?
The canonical SMILES for 2-chloro-2-(diethylamino)acetaldehyde is CCN(CC)C(Cl)C=O.
What is the InChIKey of 2-chloro-2-(diethylamino)acetaldehyde?
The InChIKey is CXTGLNKTSHPSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-3-8(4-2)6(7)5-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-chloro-2-(diethylamino)acetaldehyde?
2-chloro-2-(diethylamino)acetaldehyde has a molecular weight of 149.62 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(diethylamino)acetaldehyde is sourced from PubChem (CID 88821682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).