tert-butyl 14-(2-chloroethylamino)tetradecanoate

C20H40ClNO2 — CID 178028666

IUPACtert-butyl 14-(2-chloroethylamino)tetradecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCNCCCl
InChIInChI=1S/C20H40ClNO2/c1-20(2,3)24-19(23)15-13-11-9-7-5-4-6-8-10-12-14-17-22-18-16-21/h22H,4-18H2,1-3H3
InChIKeyRUPAHRZIIVFLIR-UHFFFAOYSA-N
MW362.00 g/mol
LogP5.84
Rot. Bonds16

About tert-butyl 14-(2-chloroethylamino)tetradecanoate

tert-butyl 14-(2-chloroethylamino)tetradecanoate (PubChem CID 178028666) has the molecular formula C20H40ClNO2 and a molecular weight of 362.00 g/mol. Its IUPAC name is tert-butyl 14-(2-chloroethylamino)tetradecanoate.

Molecular Properties

Compound Nametert-butyl 14-(2-chloroethylamino)tetradecanoate
PubChem CID178028666
Molecular FormulaC20H40ClNO2
Molecular Weight362.00 g/mol
Exact Mass361.27
IUPAC Nametert-butyl 14-(2-chloroethylamino)tetradecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCNCCCl
InChIInChI=1S/C20H40ClNO2/c1-20(2,3)24-19(23)15-13-11-9-7-5-4-6-8-10-12-14-17-22-18-16-21/h22H,4-18H2,1-3H3
InChIKeyRUPAHRZIIVFLIR-UHFFFAOYSA-N
XLogP5.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.00
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 14-(2-chloroethylamino)tetradecanoate 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

tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate
CID 177225136
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14-(2-chloroethylamino)tetradecanoate?
The IUPAC name of tert-butyl 14-(2-chloroethylamino)tetradecanoate (CID 178028666) is tert-butyl 14-(2-chloroethylamino)tetradecanoate.
What is the SMILES notation for tert-butyl 14-(2-chloroethylamino)tetradecanoate?
The canonical SMILES for tert-butyl 14-(2-chloroethylamino)tetradecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCNCCCl.
What is the InChIKey of tert-butyl 14-(2-chloroethylamino)tetradecanoate?
The InChIKey is RUPAHRZIIVFLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40ClNO2/c1-20(2,3)24-19(23)15-13-11-9-7-5-4-6-8-10-12-14-17-22-18-16-21/h22H,4-18H2,1-3H3.
What are the key properties of tert-butyl 14-(2-chloroethylamino)tetradecanoate?
tert-butyl 14-(2-chloroethylamino)tetradecanoate has a molecular weight of 362.00 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14-(2-chloroethylamino)tetradecanoate is sourced from PubChem (CID 178028666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).