3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide

C13H18ClNO — CID 63680580

IUPAC3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide
SMILESCc1cccc(CNC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C13H18ClNO/c1-10-5-4-6-11(7-10)8-15-12(16)13(2,3)9-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyUIOKTQGWZNWBJS-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.88
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide

3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide (PubChem CID 63680580) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide
PubChem CID63680580
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide
SMILESCc1cccc(CNC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C13H18ClNO/c1-10-5-4-6-11(7-10)8-15-12(16)13(2,3)9-14/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyUIOKTQGWZNWBJS-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-methyl-2-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
CID 62847250
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 55245625
3-chloro-2,2-dimethyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 63680751
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474
(3-methylphenyl)methylurea
CID 60776531
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961810
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide (CID 63680580) is 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide is Cc1cccc(CNC(=O)C(C)(C)CCl)c1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide?
The InChIKey is UIOKTQGWZNWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10-5-4-6-11(7-10)8-15-12(16)13(2,3)9-14/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide?
3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide has a molecular weight of 239.75 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide is sourced from PubChem (CID 63680580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).