2,2-dimethyl-3-(N-methylanilino)propanoyl chloride

C12H16ClNO — CID 82041011

IUPAC2,2-dimethyl-3-(N-methylanilino)propanoyl chloride
SMILESCN(CC(C)(C)C(=O)Cl)c1ccccc1
InChIInChI=1S/C12H16ClNO/c1-12(2,11(13)15)9-14(3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyIJYXGGLDNJKOIF-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.91
Rot. Bonds4

About 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride

2,2-dimethyl-3-(N-methylanilino)propanoyl chloride (PubChem CID 82041011) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3-(N-methylanilino)propanoyl chloride
PubChem CID82041011
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2,2-dimethyl-3-(N-methylanilino)propanoyl chloride
SMILESCN(CC(C)(C)C(=O)Cl)c1ccccc1
InChIInChI=1S/C12H16ClNO/c1-12(2,11(13)15)9-14(3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyIJYXGGLDNJKOIF-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride?
The IUPAC name of 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride (CID 82041011) is 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride.
What is the SMILES notation for 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride?
The canonical SMILES for 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride is CN(CC(C)(C)C(=O)Cl)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride?
The InChIKey is IJYXGGLDNJKOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-12(2,11(13)15)9-14(3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride?
2,2-dimethyl-3-(N-methylanilino)propanoyl chloride has a molecular weight of 225.72 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(N-methylanilino)propanoyl chloride is sourced from PubChem (CID 82041011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).