N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide

C16H15BrClNO — CID 81383110

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(CCl)cc1)c1ccccc1Br
InChIInChI=1S/C16H15BrClNO/c1-11(14-4-2-3-5-15(14)17)19-16(20)13-8-6-12(10-18)7-9-13/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyYEYJGCBERYJANQ-NSHDSACASA-N
MW352.66 g/mol
LogP4.68
Rot. Bonds4

About N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide

N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide (PubChem CID 81383110) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide
PubChem CID81383110
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(CCl)cc1)c1ccccc1Br
InChIInChI=1S/C16H15BrClNO/c1-11(14-4-2-3-5-15(14)17)19-16(20)13-8-6-12(10-18)7-9-13/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyYEYJGCBERYJANQ-NSHDSACASA-N
XLogP4.68
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 ≤ 54.68
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

4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
4-(chloromethyl)-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 81375390
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
4-(chloromethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]benzamide
CID 81380667
N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 51149312
4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 81389735
N-[(1R)-1-(2-bromophenyl)ethyl]-4-(ethylsulfamoyl)benzamide
CID 9220040
4-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chlorobenzamide
CID 81396694
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
N-[(1S)-1-(2-bromophenyl)ethyl]-3,5-difluorobenzamide
CID 8759706
N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 51195725
N-[1-(2-bromophenyl)ethyl]-2-chlorobenzamide
CID 42998565

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide (CID 81383110) is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide is C[C@H](NC(=O)c1ccc(CCl)cc1)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide?
The InChIKey is YEYJGCBERYJANQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11(14-4-2-3-5-15(14)17)19-16(20)13-8-6-12(10-18)7-9-13/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide has a molecular weight of 352.66 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide is sourced from PubChem (CID 81383110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).