N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide

C38H45ClN2O3 — CID 70464559

IUPACN-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccccc1CC(Cl)c1ccccc1.CC(C)(C)C(=O)Nc1ccccc1CC(O)c1ccccc1
InChIInChI=1S/C19H22ClNO.C19H23NO2/c1-19(2,3)18(22)21-17-12-8-7-11-15(17)13-16(20)14-9-5-4-6-10-14;1-19(2,3)18(22)20-16-12-8-7-11-15(16)13-17(21)14-9-5-4-6-10-14/h4-12,16H,13H2,1-3H3,(H,21,22);4-12,17,21H,13H2,1-3H3,(H,20,22)
InChIKeyTXIDLUTYLAHRRE-UHFFFAOYSA-N
MW613.24 g/mol
LogP9.14
Rot. Bonds8

About N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide

N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 70464559) has the molecular formula C38H45ClN2O3 and a molecular weight of 613.24 g/mol. Its IUPAC name is N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID70464559
Molecular FormulaC38H45ClN2O3
Molecular Weight613.24 g/mol
Exact Mass612.31
IUPAC NameN-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccccc1CC(Cl)c1ccccc1.CC(C)(C)C(=O)Nc1ccccc1CC(O)c1ccccc1
InChIInChI=1S/C19H22ClNO.C19H23NO2/c1-19(2,3)18(22)21-17-12-8-7-11-15(17)13-16(20)14-9-5-4-6-10-14;1-19(2,3)18(22)20-16-12-8-7-11-15(16)13-17(21)14-9-5-4-6-10-14/h4-12,16H,13H2,1-3H3,(H,21,22);4-12,17,21H,13H2,1-3H3,(H,20,22)
InChIKeyTXIDLUTYLAHRRE-UHFFFAOYSA-N
XLogP9.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.24
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[2-[phenyl(sulfanyl)methyl]phenyl]propanamide
CID 10828026
(2S)-2-chloro-N-(2-ethylphenyl)-2-phenylacetamide
CID 40554368
3-chloro-N-[2-(hydroxymethyl)phenyl]-2,2-dimethylpropanamide
CID 63680184
(2R)-2-chloro-N-(2-ethylphenyl)-2-phenylacetamide
CID 40554367
N-[2,3-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
CID 141287633
2,2-dimethyl-N-[2-[(R)-phenyl(trimethylstannyl)methyl]phenyl]propanamide
CID 177388876
N,N'-bis(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968190
N-[5-[(2-hydroxy-2-phenylacetyl)amino]-2-methylphenyl]-2,2-dimethylpropanamide
CID 111538465
2-chloro-N-[2-(hydroxymethyl)phenyl]propanamide
CID 43700276
N-(2-ethylphenyl)-2-methyl-2-phenylpropanamide
CID 8839434
N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
CID 114298325
N-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 43416331

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide (CID 70464559) is N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccccc1CC(Cl)c1ccccc1.CC(C)(C)C(=O)Nc1ccccc1CC(O)c1ccccc1.
What is the InChIKey of N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is TXIDLUTYLAHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO.C19H23NO2/c1-19(2,3)18(22)21-17-12-8-7-11-15(17)13-16(20)14-9-5-4-6-10-14;1-19(2,3)18(22)20-16-12-8-7-11-15(16)13-17(21)14-9-5-4-6-10-14/h4-12,16H,13H2,1-3H3,(H,21,22);4-12,17,21H,13H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide?
N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 613.24 g/mol, XLogP of 9.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-2-phenylethyl)phenyl]-2,2-dimethylpropanamide;N-[2-(2-hydroxy-2-phenylethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 70464559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).