N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide

C17H15BrN2O — CID 51948764

IUPACN-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide
SMILESC[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15BrN2O/c1-12(9-13-5-7-16(18)8-6-13)20-17(21)15-4-2-3-14(10-15)11-19/h2-8,10,12H,9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyVZNCWRMQCXKCJL-LBPRGKRZSA-N
MW343.22 g/mol
LogP3.68
Rot. Bonds4

About N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide

N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide (PubChem CID 51948764) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide
PubChem CID51948764
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC NameN-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide
SMILESC[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H15BrN2O/c1-12(9-13-5-7-16(18)8-6-13)20-17(21)15-4-2-3-14(10-15)11-19/h2-8,10,12H,9H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyVZNCWRMQCXKCJL-LBPRGKRZSA-N
XLogP3.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
N-[(2S)-1-(1-benzofuran-2-yl)propan-2-yl]-3-cyanobenzamide
CID 124761350
N-[(2R)-1-(4-bromophenyl)propan-2-yl]pyridine-3-carboxamide
CID 51948817
3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859806
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
4-bromo-N-[1-(4-bromophenyl)propan-2-yl]-1H-pyrrole-2-carboxamide
CID 47210992
3-cyano-N-[(1R)-1-cyclopropylethyl]benzamide
CID 51547055
3-cyano-N-[(1S)-1-cyclopropylethyl]benzamide
CID 51547056
3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46820237
N-[1-(4-bromophenyl)propan-2-yl]-5-hydroxypyridine-3-carboxamide
CID 63860266
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide?
The IUPAC name of N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide (CID 51948764) is N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide.
What is the SMILES notation for N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide?
The canonical SMILES for N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide is C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide?
The InChIKey is VZNCWRMQCXKCJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-12(9-13-5-7-16(18)8-6-13)20-17(21)15-4-2-3-14(10-15)11-19/h2-8,10,12H,9H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide?
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide has a molecular weight of 343.22 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide is sourced from PubChem (CID 51948764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).