N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide

C16H15BrClNO — CID 114313048

IUPACN-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2cccc(CBr)c2)c1
InChIInChI=1S/C16H15BrClNO/c1-11-5-14(8-15(18)6-11)16(20)19-10-13-4-2-3-12(7-13)9-17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyCXWGCGDOXDOAKH-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.47
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide

N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide (PubChem CID 114313048) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide
PubChem CID114313048
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NCc2cccc(CBr)c2)c1
InChIInChI=1S/C16H15BrClNO/c1-11-5-14(8-15(18)6-11)16(20)19-10-13-4-2-3-12(7-13)9-17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyCXWGCGDOXDOAKH-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-(hydroxymethyl)phenyl]methyl]-3,5-dimethylbenzamide
CID 63311041
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107100164
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylbenzamide
CID 115663338
N-[(3-aminophenyl)methyl]-3,5-dichlorobenzamide
CID 62499613
4-(bromomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 107216600
3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 91172760
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
N-(5-bromopentyl)-3-chloro-5-methylbenzamide
CID 107321722
4-amino-3,5-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 82793892
N-[(3-chlorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 1246739

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide (CID 114313048) is N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCc2cccc(CBr)c2)c1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide?
The InChIKey is CXWGCGDOXDOAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-5-14(8-15(18)6-11)16(20)19-10-13-4-2-3-12(7-13)9-17/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide?
N-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-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-[[3-(bromomethyl)phenyl]methyl]-3-chloro-5-methylbenzamide is sourced from PubChem (CID 114313048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).