4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride

C14H17Cl2NO3 — CID 19099416

IUPAC4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride
SMILESCC(C)OCCN(C(=O)CCl)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C14H17Cl2NO3/c1-10(2)20-8-7-17(13(18)9-15)12-5-3-11(4-6-12)14(16)19/h3-6,10H,7-9H2,1-2H3
InChIKeyLPSCEVGCZLIZNQ-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.06
Rot. Bonds7

About 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride

4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride (PubChem CID 19099416) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride.

Molecular Properties

Compound Name4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride
PubChem CID19099416
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride
SMILESCC(C)OCCN(C(=O)CCl)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C14H17Cl2NO3/c1-10(2)20-8-7-17(13(18)9-15)12-5-3-11(4-6-12)14(16)19/h3-6,10H,7-9H2,1-2H3
InChIKeyLPSCEVGCZLIZNQ-UHFFFAOYSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbonochloridoylphenyl)-N-(2-chloroethyl)carbamate
CID 57349497
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224
2-chloro-N-(4-chlorophenyl)-N-ethylacetamide
CID 15045863
2-chloro-N-ethyl-N-(4-methoxyphenyl)acetamide
CID 53416981
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
CID 81056950
4-(chloromethyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104759817
3-(N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 112602036
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-N-(2-propan-2-yloxyethyl)prop-2-enamide
CID 19099503
4-bromo-3-hydroxy-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 103873795
N,4-dimethyl-N-(2-propan-2-yloxyethyl)-3-sulfamoylbenzamide
CID 80718372
4-[methyl(oxido)amino]benzoyl chloride
CID 163615508
4-methylbenzoyl chloride
CID 13405

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride?
The IUPAC name of 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride (CID 19099416) is 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride.
What is the SMILES notation for 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride?
The canonical SMILES for 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride is CC(C)OCCN(C(=O)CCl)c1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride?
The InChIKey is LPSCEVGCZLIZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-10(2)20-8-7-17(13(18)9-15)12-5-3-11(4-6-12)14(16)19/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride?
4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride has a molecular weight of 318.20 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)-(2-propan-2-yloxyethyl)amino]benzoyl chloride is sourced from PubChem (CID 19099416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).