4-(methylamino)butyl 2-chloroacetate

C7H14ClNO2 — CID 161447305

IUPAC4-(methylamino)butyl 2-chloroacetate
SMILESCNCCCCOC(=O)CCl
InChIInChI=1S/C7H14ClNO2/c1-9-4-2-3-5-11-7(10)6-8/h9H,2-6H2,1H3
InChIKeyYKPZIYUFGSGCJP-UHFFFAOYSA-N
MW179.65 g/mol
LogP0.77
Rot. Bonds6

About 4-(methylamino)butyl 2-chloroacetate

4-(methylamino)butyl 2-chloroacetate (PubChem CID 161447305) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is 4-(methylamino)butyl 2-chloroacetate.

Molecular Properties

Compound Name4-(methylamino)butyl 2-chloroacetate
PubChem CID161447305
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name4-(methylamino)butyl 2-chloroacetate
SMILESCNCCCCOC(=O)CCl
InChIInChI=1S/C7H14ClNO2/c1-9-4-2-3-5-11-7(10)6-8/h9H,2-6H2,1H3
InChIKeyYKPZIYUFGSGCJP-UHFFFAOYSA-N
XLogP0.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 50.77
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'}

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Related Compounds

6-(methylamino)hexyl carbamate
CID 87971440
methyl 9-(2-chloroacetyl)oxynonanoate
CID 161447309
bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate
CID 174279824
butyl 6-(methylamino)hexanoate
CID 14437323
sodium;dodecyl 2-chloroacetate;hydride
CID 175130022
ethane;nonyl 8-(methylamino)octanoate;propane
CID 168985464
12-acetylsulfanyldodecyl 2-chloroacetate
CID 101437567
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
bis[2-(methylamino)ethyl] hexanedioate;polane
CID 173355362
butyl 2-(methylamino)acetate;methane
CID 157477406
1-[4-(methylamino)butoxy]propan-2-one
CID 155218362
11-(methylamino)undecyl benzoate
CID 177292547

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)butyl 2-chloroacetate?
The IUPAC name of 4-(methylamino)butyl 2-chloroacetate (CID 161447305) is 4-(methylamino)butyl 2-chloroacetate.
What is the SMILES notation for 4-(methylamino)butyl 2-chloroacetate?
The canonical SMILES for 4-(methylamino)butyl 2-chloroacetate is CNCCCCOC(=O)CCl.
What is the InChIKey of 4-(methylamino)butyl 2-chloroacetate?
The InChIKey is YKPZIYUFGSGCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-9-4-2-3-5-11-7(10)6-8/h9H,2-6H2,1H3.
What are the key properties of 4-(methylamino)butyl 2-chloroacetate?
4-(methylamino)butyl 2-chloroacetate has a molecular weight of 179.65 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butyl 2-chloroacetate is sourced from PubChem (CID 161447305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).