3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide

C16H15BrClNO — CID 114300172

IUPAC3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CCl)c2ccccc2)cc1Br
InChIInChI=1S/C16H15BrClNO/c1-11-7-8-13(9-14(11)17)16(20)19-15(10-18)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,19,20)
InChIKeyXWBQQWIKMWCJDP-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.47
Rot. Bonds4

About 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide

3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide (PubChem CID 114300172) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
PubChem CID114300172
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CCl)c2ccccc2)cc1Br
InChIInChI=1S/C16H15BrClNO/c1-11-7-8-13(9-14(11)17)16(20)19-15(10-18)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,19,20)
InChIKeyXWBQQWIKMWCJDP-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

3-bromo-4-methyl-N-(1-phenylbutyl)benzamide
CID 81457666
4-bromo-N-(2-chloro-1-phenylethyl)-3-fluorobenzamide
CID 114300186
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide
CID 114300182
3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183
N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide
CID 114300143
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
3-amino-4-methyl-N-(1-phenylpropyl)benzamide
CID 62304004
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178
2-bromo-N-(2-chloro-1-phenylethyl)-5-methoxybenzamide
CID 114300077
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823350

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide (CID 114300172) is 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(CCl)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide?
The InChIKey is XWBQQWIKMWCJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-7-8-13(9-14(11)17)16(20)19-15(10-18)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide?
3-bromo-N-(2-chloro-1-phenylethyl)-4-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 3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide is sourced from PubChem (CID 114300172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).