N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide

C16H15BrINO — CID 39708887

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c1I
InChIInChI=1S/C16H15BrINO/c1-10-4-3-5-14(15(10)18)16(20)19-11(2)12-6-8-13(17)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNTGPFTFIOBCBDW-NSHDSACASA-N
MW444.11 g/mol
LogP4.85
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide (PubChem CID 39708887) has the molecular formula C16H15BrINO and a molecular weight of 444.11 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide
PubChem CID39708887
Molecular FormulaC16H15BrINO
Molecular Weight444.11 g/mol
Exact Mass442.94
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c1I
InChIInChI=1S/C16H15BrINO/c1-10-4-3-5-14(15(10)18)16(20)19-11(2)12-6-8-13(17)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNTGPFTFIOBCBDW-NSHDSACASA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.11
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 80718780
N-[1-(4-bromophenyl)ethyl]-2-iodobenzamide
CID 42906427
2-iodo-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46483070
2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]benzoic acid
CID 81356390
5-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzamide
CID 107868933
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-chlorobenzamide
CID 107868800
N-[(1R)-1-(4-bromophenyl)ethyl]-3-iodobenzamide
CID 95356863
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 30386627
2-[(4-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 2943396
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3-dimethylbenzamide
CID 8751575
N-but-3-en-2-yl-2-iodo-3-methylbenzamide
CID 103750095

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide (CID 39708887) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c1I.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide?
The InChIKey is NTGPFTFIOBCBDW-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrINO/c1-10-4-3-5-14(15(10)18)16(20)19-11(2)12-6-8-13(17)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide has a molecular weight of 444.11 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-iodo-3-methylbenzamide is sourced from PubChem (CID 39708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).