2-chloroacetaldehyde;N,N-diethylethanamine

C8H18ClNO — CID 174886256

IUPAC2-chloroacetaldehyde;N,N-diethylethanamine
SMILESCCN(CC)CC.O=CCCl
InChIInChI=1S/C6H15N.C2H3ClO/c1-4-7(5-2)6-3;3-1-2-4/h4-6H2,1-3H3;2H,1H2
InChIKeyADPGXPVGSWZKCO-UHFFFAOYSA-N
MW179.69 g/mol
LogP1.77
Rot. Bonds4

About 2-chloroacetaldehyde;N,N-diethylethanamine

2-chloroacetaldehyde;N,N-diethylethanamine (PubChem CID 174886256) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is 2-chloroacetaldehyde;N,N-diethylethanamine.

Molecular Properties

Compound Name2-chloroacetaldehyde;N,N-diethylethanamine
PubChem CID174886256
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Name2-chloroacetaldehyde;N,N-diethylethanamine
SMILESCCN(CC)CC.O=CCCl
InChIInChI=1S/C6H15N.C2H3ClO/c1-4-7(5-2)6-3;3-1-2-4/h4-6H2,1-3H3;2H,1H2
InChIKeyADPGXPVGSWZKCO-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.77
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'}

Analyze 2-chloroacetaldehyde;N,N-diethylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;N,N-diethylethanamine?
The IUPAC name of 2-chloroacetaldehyde;N,N-diethylethanamine (CID 174886256) is 2-chloroacetaldehyde;N,N-diethylethanamine.
What is the SMILES notation for 2-chloroacetaldehyde;N,N-diethylethanamine?
The canonical SMILES for 2-chloroacetaldehyde;N,N-diethylethanamine is CCN(CC)CC.O=CCCl.
What is the InChIKey of 2-chloroacetaldehyde;N,N-diethylethanamine?
The InChIKey is ADPGXPVGSWZKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H3ClO/c1-4-7(5-2)6-3;3-1-2-4/h4-6H2,1-3H3;2H,1H2.
What are the key properties of 2-chloroacetaldehyde;N,N-diethylethanamine?
2-chloroacetaldehyde;N,N-diethylethanamine has a molecular weight of 179.69 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;N,N-diethylethanamine is sourced from PubChem (CID 174886256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).