2-tert-butyl-3-(chloromethyl)benzamide

C12H16ClNO — CID 68727672

IUPAC2-tert-butyl-3-(chloromethyl)benzamide
SMILESCC(C)(C)c1c(CCl)cccc1C(N)=O
InChIInChI=1S/C12H16ClNO/c1-12(2,3)10-8(7-13)5-4-6-9(10)11(14)15/h4-6H,7H2,1-3H3,(H2,14,15)
InChIKeyIZGKWMXWLLZIPF-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.82
Rot. Bonds2

About 2-tert-butyl-3-(chloromethyl)benzamide

2-tert-butyl-3-(chloromethyl)benzamide (PubChem CID 68727672) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-tert-butyl-3-(chloromethyl)benzamide.

Molecular Properties

Compound Name2-tert-butyl-3-(chloromethyl)benzamide
PubChem CID68727672
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-tert-butyl-3-(chloromethyl)benzamide
SMILESCC(C)(C)c1c(CCl)cccc1C(N)=O
InChIInChI=1S/C12H16ClNO/c1-12(2,3)10-8(7-13)5-4-6-9(10)11(14)15/h4-6H,7H2,1-3H3,(H2,14,15)
InChIKeyIZGKWMXWLLZIPF-UHFFFAOYSA-N
XLogP2.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.82
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-tert-butyl-3-fluorobenzamide
CID 118328410
2,3-diethylbenzamide;hydrofluoride
CID 175203586
2-(3-carbamoyl-2-chlorophenyl)acetic acid
CID 71239300
2-[2-[1-(2-carbamoylphenyl)-2-methylpropan-2-yl]sulfanyl-2-methylpropyl]benzamide
CID 156768959
3-(4-bromohexan-3-yloxy)-2-tert-butylbenzamide
CID 175787451
3-methoxy-2-(2-methylbutan-2-yl)benzamide
CID 146620823
2-tert-butylbenzene-1,3-dicarboperoxoic acid
CID 23043490
2-(3-chloropropyl)benzamide
CID 135741565
2-(2-tert-butyl-3-prop-2-enylphenyl)-2-oxoacetic acid
CID 70313818
2-methyl-3-propylbenzamide
CID 66693156
3-(2-amino-2-oxoethyl)-2-hydroxybenzamide
CID 141352477
2-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
CID 114298256

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(chloromethyl)benzamide?
The IUPAC name of 2-tert-butyl-3-(chloromethyl)benzamide (CID 68727672) is 2-tert-butyl-3-(chloromethyl)benzamide.
What is the SMILES notation for 2-tert-butyl-3-(chloromethyl)benzamide?
The canonical SMILES for 2-tert-butyl-3-(chloromethyl)benzamide is CC(C)(C)c1c(CCl)cccc1C(N)=O.
What is the InChIKey of 2-tert-butyl-3-(chloromethyl)benzamide?
The InChIKey is IZGKWMXWLLZIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-12(2,3)10-8(7-13)5-4-6-9(10)11(14)15/h4-6H,7H2,1-3H3,(H2,14,15).
What are the key properties of 2-tert-butyl-3-(chloromethyl)benzamide?
2-tert-butyl-3-(chloromethyl)benzamide has a molecular weight of 225.72 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(chloromethyl)benzamide is sourced from PubChem (CID 68727672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).