N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide

C13H16BrN3O — CID 9303278

IUPACN-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C#N
InChIInChI=1S/C13H16BrN3O/c1-9-6-11(14)4-5-12(9)16-13(18)8-17(3)10(2)7-15/h4-6,10H,8H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeySGMNUUYNNNVHNZ-JTQLQIEISA-N
MW310.20 g/mol
LogP2.54
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide (PubChem CID 9303278) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
PubChem CID9303278
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C#N
InChIInChI=1S/C13H16BrN3O/c1-9-6-11(14)4-5-12(9)16-13(18)8-17(3)10(2)7-15/h4-6,10H,8H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeySGMNUUYNNNVHNZ-JTQLQIEISA-N
XLogP2.54
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methylpropyl)acetamide
CID 9303536
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119684867
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
2-[acetyl(2-methylpropyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113158975
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 31378015
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
CID 25387209
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599
N-(4-bromo-2-methylphenyl)-2-[methyl-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]acetamide
CID 55387396
N-(4-bromo-2-methylphenyl)-2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetamide
CID 16609224
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55351143

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide (CID 9303278) is N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C#N.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide?
The InChIKey is SGMNUUYNNNVHNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9-6-11(14)4-5-12(9)16-13(18)8-17(3)10(2)7-15/h4-6,10H,8H2,1-3H3,(H,16,18)/t10-/m0/s1.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide has a molecular weight of 310.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide is sourced from PubChem (CID 9303278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).