2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide

C16H15BrClNO — CID 114302504

IUPAC2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCc2cccc(CCl)c2)c1
InChIInChI=1S/C16H15BrClNO/c1-11-5-6-15(17)14(7-11)16(20)19-10-13-4-2-3-12(8-13)9-18/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyIFWBCVJQNHPWTM-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.43
Rot. Bonds4

About 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide

2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide (PubChem CID 114302504) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
PubChem CID114302504
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCc2cccc(CCl)c2)c1
InChIInChI=1S/C16H15BrClNO/c1-11-5-6-15(17)14(7-11)16(20)19-10-13-4-2-3-12(8-13)9-18/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyIFWBCVJQNHPWTM-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

2-bromo-5-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80979004
2-bromo-N-[(3-bromophenyl)methyl]-5-methylbenzamide
CID 80980229
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-5-methylbenzamide
CID 80973519
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-5-methylbenzamide
CID 80978985
2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
CID 107846583
N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672627
N-[(3-bromophenyl)methyl]-2-hydrazinyl-5-methylbenzamide
CID 62511517
2,5-dibromo-N-[[3-(methoxymethyl)phenyl]methyl]benzamide
CID 114371778
N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide
CID 103110132
2-chloro-4-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 99835975
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide?
The IUPAC name of 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide (CID 114302504) is 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCc2cccc(CCl)c2)c1.
What is the InChIKey of 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide?
The InChIKey is IFWBCVJQNHPWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-5-6-15(17)14(7-11)16(20)19-10-13-4-2-3-12(8-13)9-18/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide?
2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-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-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide is sourced from PubChem (CID 114302504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).