N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide

C13H18ClNO — CID 114298325

IUPACN-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccccc1CCl
InChIInChI=1S/C13H18ClNO/c1-4-13(2,3)12(16)15-11-8-6-5-7-10(11)9-14/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyLWDYIDWLCNTDLK-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.80
Rot. Bonds4

About N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide

N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide (PubChem CID 114298325) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
PubChem CID114298325
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccccc1CCl
InChIInChI=1S/C13H18ClNO/c1-4-13(2,3)12(16)15-11-8-6-5-7-10(11)9-14/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyLWDYIDWLCNTDLK-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.80
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-[2-(aminomethyl)phenyl]-2,2-dimethylbutanamide
CID 63756106
3-chloro-N-[2-(hydroxymethyl)phenyl]-2,2-dimethylpropanamide
CID 63680184
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
N,N'-bis(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968190
4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
CID 114298246
N-[2-(1-hydroxyethyl)phenyl]-2,2-dimethylbutanamide
CID 55103349
2-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
CID 114298256
N-(2-ethylphenyl)-2-methyl-2-phenylpropanamide
CID 8839434
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
(2S)-2-[2-(2,2-dimethylbutanoylamino)phenyl]sulfanylbutanoic acid
CID 40803038
N,N'-bis(2-ethylphenyl)-2,2,3,3,4,4,5,5-octafluorohexanediamide
CID 5203478

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide (CID 114298325) is N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccccc1CCl.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide?
The InChIKey is LWDYIDWLCNTDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-13(2,3)12(16)15-11-8-6-5-7-10(11)9-14/h5-8H,4,9H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide?
N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide has a molecular weight of 239.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 114298325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).