N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide

C18H20BrNO — CID 114315452

IUPACN-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)Nc2ccccc2C(C)Br)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-11-9-12(2)17(13(3)10-11)18(21)20-16-8-6-5-7-15(16)14(4)19/h5-10,14H,1-4H3,(H,20,21)
InChIKeyVYLYPTCEOHJGLY-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.32
Rot. Bonds3

About N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide

N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide (PubChem CID 114315452) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide
PubChem CID114315452
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide
SMILESCc1cc(C)c(C(=O)Nc2ccccc2C(C)Br)c(C)c1
InChIInChI=1S/C18H20BrNO/c1-11-9-12(2)17(13(3)10-11)18(21)20-16-8-6-5-7-15(16)14(4)19/h5-10,14H,1-4H3,(H,20,21)
InChIKeyVYLYPTCEOHJGLY-UHFFFAOYSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.32
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

3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide
CID 114315561
N-[2-(1-bromoethyl)phenyl]-4-methylthiophene-3-carboxamide
CID 113275866
N-[2-(1-bromoethyl)phenyl]-2-hydroxybenzamide
CID 114315539
4-bromo-N-[2-(1-bromoethyl)phenyl]benzamide
CID 114315538
N-(2-ethoxyphenyl)-2,4,6-trimethylbenzamide
CID 17060500
N-[2-(1-bromoethyl)phenyl]-5-chloro-2-fluorobenzamide
CID 114315417
4-bromo-N-[2-(1-bromoethyl)phenyl]-2-hydroxybenzamide
CID 114315530
N-[2-(1-bromoethyl)phenyl]-2,2-dimethylpropanamide
CID 114315470
3-bromo-5-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 104851756
N-[2-(1-bromoethyl)phenyl]furan-3-carboxamide
CID 114315425
N-[2-(1-bromoethyl)phenyl]-4-chloro-2-hydroxybenzamide
CID 114315522
N-[2-(1-bromoethyl)phenyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 114315591

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide (CID 114315452) is N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide is Cc1cc(C)c(C(=O)Nc2ccccc2C(C)Br)c(C)c1.
What is the InChIKey of N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide?
The InChIKey is VYLYPTCEOHJGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-11-9-12(2)17(13(3)10-11)18(21)20-16-8-6-5-7-15(16)14(4)19/h5-10,14H,1-4H3,(H,20,21).
What are the key properties of N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide?
N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide has a molecular weight of 346.27 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-bromoethyl)phenyl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 114315452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).