4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide

C16H15Br2NO — CID 107233720

IUPAC4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H15Br2NO/c1-11-8-14(18)6-7-15(11)16(20)19-10-13-4-2-12(9-17)3-5-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyZZJYQCIXGQNFPG-UHFFFAOYSA-N
MW397.11 g/mol
LogP4.58
Rot. Bonds4

About 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide

4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide (PubChem CID 107233720) has the molecular formula C16H15Br2NO and a molecular weight of 397.11 g/mol. Its IUPAC name is 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
PubChem CID107233720
Molecular FormulaC16H15Br2NO
Molecular Weight397.11 g/mol
Exact Mass394.95
IUPAC Name4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H15Br2NO/c1-11-8-14(18)6-7-15(11)16(20)19-10-13-4-2-12(9-17)3-5-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyZZJYQCIXGQNFPG-UHFFFAOYSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 54.58
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-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
4-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]-2-methylbenzamide
CID 55826122
4-bromo-N-[(4-carbamothioylphenyl)methyl]-2-methylbenzamide
CID 62310631
4-bromo-2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55851395
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-fluorobenzamide
CID 107233860
4-bromo-N-[[4-(butanoylamino)phenyl]methyl]-2-methylbenzamide
CID 55849221
5-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]-2-methylbenzamide
CID 107231263
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 47291588
4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-methylbenzamide
CID 103867255
N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide
CID 107233577
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
4-bromo-N-[(4-bromophenyl)methyl]-2-chlorobenzamide
CID 61401019

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide?
The IUPAC name of 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide (CID 107233720) is 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide?
The InChIKey is ZZJYQCIXGQNFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO/c1-11-8-14(18)6-7-15(11)16(20)19-10-13-4-2-12(9-17)3-5-13/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide?
4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide has a molecular weight of 397.11 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 107233720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).