N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide

C16H15BrClNO — CID 107233695

IUPACN-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H15BrClNO/c1-11-14(3-2-4-15(11)18)16(20)19-10-13-7-5-12(9-17)6-8-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyKAKUHXSOZDGKSF-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.47
Rot. Bonds4

About N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide

N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide (PubChem CID 107233695) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
PubChem CID107233695
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H15BrClNO/c1-11-14(3-2-4-15(11)18)16(20)19-10-13-7-5-12(9-17)6-8-13/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyKAKUHXSOZDGKSF-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
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-[[3-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107100164
N-[(4-bromophenyl)methyl]-3-chloro-2-methylbenzamide
CID 107096897
N-[(4-aminophenyl)methyl]-3-chloro-2-methylbenzamide
CID 110484084
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765
5-[[(3-chloro-2-methylbenzoyl)amino]methyl]pyridine-2-carboxylic acid
CID 107096018
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-methylbenzamide
CID 107100189
N-[(4-aminophenyl)methyl]-2-chlorobenzamide
CID 39360992
N-[(4-aminophenyl)methyl]-2,3-dichlorobenzamide
CID 60893162
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
3-chloro-N-(3-iodopropyl)-2-methylbenzamide
CID 107100281
3-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzamide
CID 107098368
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-chloro-2-methylbenzamide
CID 107100287

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide (CID 107233695) is N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide?
The InChIKey is KAKUHXSOZDGKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-14(3-2-4-15(11)18)16(20)19-10-13-7-5-12(9-17)6-8-13/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide?
N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide has a molecular weight of 352.66 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide is sourced from PubChem (CID 107233695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).