N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide

C13H18ClNO — CID 19616

IUPACN-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(CCl)cccc1C(C)(C)C
InChIInChI=1S/C13H18ClNO/c1-9(16)15-12-10(8-14)6-5-7-11(12)13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyMSERLYJDTDEOIE-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.68
Rot. Bonds2

About N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide

N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide (PubChem CID 19616) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide
PubChem CID19616
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(CCl)cccc1C(C)(C)C
InChIInChI=1S/C13H18ClNO/c1-9(16)15-12-10(8-14)6-5-7-11(12)13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyMSERLYJDTDEOIE-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,6-diethylphenyl)acetamide
CID 96338
N-Acetyl-2,6-xylidine
CID 16616
N-(2,4-Dimethylphenyl)acetamide
CID 16303
2-Chloro-N-(2,4-dimethylphenyl)acetamide
CID 170158
O-Ethylacetanilide
CID 36332
2-Chloro-N-(2-ethyl-6-methylphenyl)acetamide
CID 670477
4,8-Dimethyl-2-hydroxyquinoline
CID 220708
Acetamide, 2-chloro-N-(2-methylphenyl)-
CID 101479
2-Chloro-N-(2,6-dimethylphenyl)acetamide
CID 70798
2,6-Dimethylisobutyranilide
CID 36334
2,6-Diethylacetanilide
CID 85534
2-Chloro-N-(2,6-diisopropylphenyl)acetamide
CID 2363774

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide?
The IUPAC name of N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide (CID 19616) is N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide is CC(=O)Nc1c(CCl)cccc1C(C)(C)C.
What is the InChIKey of N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide?
The InChIKey is MSERLYJDTDEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(16)15-12-10(8-14)6-5-7-11(12)13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide?
N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide has a molecular weight of 239.75 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-6-(chloromethyl)phenyl]acetamide is sourced from PubChem (CID 19616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).