N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide

C13H17Cl2NO — CID 54038118

IUPACN-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide
SMILESCC(C)(C)c1ccccc1N(CCl)C(=O)CCl
InChIInChI=1S/C13H17Cl2NO/c1-13(2,3)10-6-4-5-7-11(10)16(9-15)12(17)8-14/h4-7H,8-9H2,1-3H3
InChIKeyLKKDKDVQUNVJLR-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.75
Rot. Bonds3

About N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide

N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide (PubChem CID 54038118) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide
PubChem CID54038118
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC NameN-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide
SMILESCC(C)(C)c1ccccc1N(CCl)C(=O)CCl
InChIInChI=1S/C13H17Cl2NO/c1-13(2,3)10-6-4-5-7-11(10)16(9-15)12(17)8-14/h4-7H,8-9H2,1-3H3
InChIKeyLKKDKDVQUNVJLR-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-tert-butylphenyl)-2-chloro-N-(methoxymethyl)acetamide
CID 20561480
N-(2-tert-butyl-6-ethylphenyl)-2-chloro-N-(chloromethyl)acetamide
CID 19873472
2-bromo-N-(2-tert-butylphenyl)-N-(methoxymethyl)acetamide
CID 67892276
N-acetyl-N-(2-tert-butylphenyl)propanamide
CID 15889837
N-(2-tert-butyl-6-methoxyphenyl)-2-chloro-N-(methoxymethyl)acetamide
CID 21299002
(2-tert-butylphenyl)-methylcarbamic acid
CID 142882517
1-(2-tert-butyl-N-methylanilino)propan-2-one
CID 117029491
2-(N-acetyl-2-tert-butylanilino)-N-butyl-N-methylacetamide
CID 113170458
N-(2-tert-butylphenyl)-2-oxo-N-prop-2-enylbutanamide
CID 100944178
(2S)-N-(2-tert-butylphenyl)-2-hydroxy-N-prop-2-enylpropanamide
CID 11482398
N-(2-tert-butylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 113170396
N-[2-(N-acetyl-2-tert-butylanilino)ethyl]-2-(2-methylphenyl)acetamide
CID 113059053

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide (CID 54038118) is N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide is CC(C)(C)c1ccccc1N(CCl)C(=O)CCl.
What is the InChIKey of N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide?
The InChIKey is LKKDKDVQUNVJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-13(2,3)10-6-4-5-7-11(10)16(9-15)12(17)8-14/h4-7H,8-9H2,1-3H3.
What are the key properties of N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide?
N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide has a molecular weight of 274.19 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-chloro-N-(chloromethyl)acetamide is sourced from PubChem (CID 54038118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).