3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride

C13H18ClNO — CID 82041541

IUPAC3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride
SMILESCCN(CC(C)(C)C(=O)Cl)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-4-15(10-13(2,3)12(14)16)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyMNXRXEFRONAURD-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.30
Rot. Bonds5

About 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride

3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride (PubChem CID 82041541) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride.

Molecular Properties

Compound Name3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride
PubChem CID82041541
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride
SMILESCCN(CC(C)(C)C(=O)Cl)c1ccccc1
InChIInChI=1S/C13H18ClNO/c1-4-15(10-13(2,3)12(14)16)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyMNXRXEFRONAURD-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Butylacetanilide
CID 7051
2-chloro-N-ethyl-N-phenylpropanamide
CID 3817326
Propionanilide, N-butyl-
CID 94892
2-chloro-N-hexyl-N-phenylacetamide
CID 1602469
Propionanilide, N-isopentyl-
CID 94893
Ethyl(phenyl)carbamoyl chloride
CID 96376
N-ethyl-3,3-dimethyl-N-phenylbutanamide
CID 670156
N-Ethyl-N-phenylpropanamide
CID 347854
3-chloro-N-methyl-N-phenylpropanamide
CID 3314386
N-Ethanylisobutyranilide
CID 220456
Butyranilide, N-ethyl-
CID 221448
3,3-Dimethyl-1-phenylazetidin-2-one
CID 357711

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride?
The IUPAC name of 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride (CID 82041541) is 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride.
What is the SMILES notation for 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride?
The canonical SMILES for 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride is CCN(CC(C)(C)C(=O)Cl)c1ccccc1.
What is the InChIKey of 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride?
The InChIKey is MNXRXEFRONAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-15(10-13(2,3)12(14)16)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3.
What are the key properties of 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride?
3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride has a molecular weight of 239.75 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride is sourced from PubChem (CID 82041541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).