N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide

C16H15Cl2NO — CID 2303417

IUPACN-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](c2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl2NO/c1-11-7-9-13(10-8-11)16(20)19-14(15(17)18)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,19,20)/t14-/m0/s1
InChIKeyGBEXSXGFCAZXRG-AWEZNQCLSA-N
MW308.21 g/mol
LogP4.27
Rot. Bonds4

About N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide

N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide (PubChem CID 2303417) has the molecular formula C16H15Cl2NO and a molecular weight of 308.21 g/mol. Its IUPAC name is N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
PubChem CID2303417
Molecular FormulaC16H15Cl2NO
Molecular Weight308.21 g/mol
Exact Mass307.05
IUPAC NameN-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](c2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C16H15Cl2NO/c1-11-7-9-13(10-8-11)16(20)19-14(15(17)18)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,19,20)/t14-/m0/s1
InChIKeyGBEXSXGFCAZXRG-AWEZNQCLSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.27
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

4-methyl-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050629
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[hydroxy(phenyl)methyl]-4-methylbenzamide
CID 3358853
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
N-[(1S)-2-methyl-1-phenylpropyl]-4-phenylbenzamide
CID 6594177
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
4-chloro-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050596
N-[cyano(phenyl)methyl]-4-methylbenzamide
CID 10399858
N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide
CID 98209072
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide (CID 2303417) is N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](c2ccccc2)C(Cl)Cl)cc1.
What is the InChIKey of N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide?
The InChIKey is GBEXSXGFCAZXRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15Cl2NO/c1-11-7-9-13(10-8-11)16(20)19-14(15(17)18)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide?
N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide has a molecular weight of 308.21 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide is sourced from PubChem (CID 2303417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).