3-[[4-(chloromethyl)benzoyl]amino]propyl acetate

C13H16ClNO3 — CID 135152215

IUPAC3-[[4-(chloromethyl)benzoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-10(16)18-8-2-7-15-13(17)12-5-3-11(9-14)4-6-12/h3-6H,2,7-9H2,1H3,(H,15,17)
InChIKeyOFZOQAYJDWFXEW-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.11
Rot. Bonds6

About 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate

3-[[4-(chloromethyl)benzoyl]amino]propyl acetate (PubChem CID 135152215) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate.

Molecular Properties

Compound Name3-[[4-(chloromethyl)benzoyl]amino]propyl acetate
PubChem CID135152215
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[[4-(chloromethyl)benzoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)c1ccc(CCl)cc1
InChIInChI=1S/C13H16ClNO3/c1-10(16)18-8-2-7-15-13(17)12-5-3-11(9-14)4-6-12/h3-6H,2,7-9H2,1H3,(H,15,17)
InChIKeyOFZOQAYJDWFXEW-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.11
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

4-(chloromethyl)-N-hexylbenzamide
CID 43168029
4-(chloromethyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104759817
4-(chloromethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 61251180
4-(chloromethyl)-N-[8-[4-(chloromethyl)phenyl]-8-oxooctyl]benzamide
CID 161399443
4-(chloromethyl)-N-(2-methylsulfonylethyl)benzamide
CID 54931961
4-(chloromethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 63827528
N-(3-aminooxypropyl)-4-methylbenzamide
CID 39242066
N-(4-chlorobutyl)-4-ethylbenzamide
CID 106845476
butyl 4-(butylcarbamoyl)benzoate
CID 71328248
3-(thiophene-2-carbonylamino)propyl acetate
CID 84560045
4-(chloromethyl)-N-(3-cyclopentylpropyl)benzamide
CID 106009628
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate?
The IUPAC name of 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate (CID 135152215) is 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate.
What is the SMILES notation for 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate?
The canonical SMILES for 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate is CC(=O)OCCCNC(=O)c1ccc(CCl)cc1.
What is the InChIKey of 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate?
The InChIKey is OFZOQAYJDWFXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-10(16)18-8-2-7-15-13(17)12-5-3-11(9-14)4-6-12/h3-6H,2,7-9H2,1H3,(H,15,17).
What are the key properties of 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate?
3-[[4-(chloromethyl)benzoyl]amino]propyl acetate has a molecular weight of 269.73 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)benzoyl]amino]propyl acetate is sourced from PubChem (CID 135152215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).