N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide

C14H20ClNO — CID 115162010

IUPACN-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
SMILESCc1cc(C(C)(C)C)ccc1CNC(=O)CCl
InChIInChI=1S/C14H20ClNO/c1-10-7-12(14(2,3)4)6-5-11(10)9-16-13(17)8-15/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyUMDRJAQOWHSWOL-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.15
Rot. Bonds3

About N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide

N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide (PubChem CID 115162010) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
PubChem CID115162010
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
SMILESCc1cc(C(C)(C)C)ccc1CNC(=O)CCl
InChIInChI=1S/C14H20ClNO/c1-10-7-12(14(2,3)4)6-5-11(10)9-16-13(17)8-15/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyUMDRJAQOWHSWOL-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.15
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

N-[(4-tert-butyl-2-methylphenyl)methyl]-4-hydroxybutanamide
CID 115163000
2-chloro-N-[(4-methoxy-2-methylphenyl)methyl]acetamide
CID 166403863
2-chloro-N-[(4-cyclopropyl-2-methylphenyl)methyl]acetamide
CID 166429838
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-amino-N-[(4-tert-butyl-2-methylphenyl)methyl]propanamide
CID 115152398
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140102
N-[(5-bromo-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162022
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
2-(4-tert-butyl-2-methylphenyl)ethylcarbamothioic S-acid
CID 115170312
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
2-cyano-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 99830862

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide (CID 115162010) is N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide is Cc1cc(C(C)(C)C)ccc1CNC(=O)CCl.
What is the InChIKey of N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide?
The InChIKey is UMDRJAQOWHSWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10-7-12(14(2,3)4)6-5-11(10)9-16-13(17)8-15/h5-7H,8-9H2,1-4H3,(H,16,17).
What are the key properties of N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide?
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide has a molecular weight of 253.77 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide is sourced from PubChem (CID 115162010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).