2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide

C16H15BrClNO — CID 107984081

IUPAC2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2ccc(CCl)cc2)c1Br
InChIInChI=1S/C16H15BrClNO/c1-11-3-2-4-14(15(11)17)16(20)19-10-13-7-5-12(9-18)6-8-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyVZTJMYCOWCPOKY-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.43
Rot. Bonds4

About 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide

2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide (PubChem CID 107984081) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
PubChem CID107984081
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2ccc(CCl)cc2)c1Br
InChIInChI=1S/C16H15BrClNO/c1-11-3-2-4-14(15(11)17)16(20)19-10-13-7-5-12(9-18)6-8-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyVZTJMYCOWCPOKY-UHFFFAOYSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.43
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-(chloromethyl)phenyl]methyl]-2-hydroxy-3-methylbenzamide
CID 107233515
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
N-[(4-aminophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481324
N-[(4-chlorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80718402
2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
CID 103853121
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233380
N-[(4-aminophenyl)methyl]-2-hydroxy-3-methylbenzamide
CID 60891251
2-bromo-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 113339241
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
CID 107984007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide (CID 107984081) is 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2ccc(CCl)cc2)c1Br.
What is the InChIKey of 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide?
The InChIKey is VZTJMYCOWCPOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-3-2-4-14(15(11)17)16(20)19-10-13-7-5-12(9-18)6-8-13/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide?
2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide has a molecular weight of 352.66 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 107984081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).