N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide

C13H16BrN3O — CID 60852002

IUPACN-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)16-6-5-13(18)17-12-4-3-10(8-15)7-11(12)14/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyDPIZKLRKLSKYHZ-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.65
Rot. Bonds5

About N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide

N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide (PubChem CID 60852002) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide
PubChem CID60852002
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC NameN-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-9(2)16-6-5-13(18)17-12-4-3-10(8-15)7-11(12)14/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyDPIZKLRKLSKYHZ-UHFFFAOYSA-N
XLogP2.65
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
N-(2-bromo-4-cyanophenyl)-4-hydroxybutanamide
CID 79200804
N-(2-bromo-4-cyanophenyl)-2-cyanoacetamide
CID 107790761
ethyl 4-(2-bromo-4-cyanoanilino)-4-oxobutanoate
CID 63118915
2-(1-aminocyclohexyl)-N-(2-bromo-4-cyanophenyl)acetamide
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N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
CID 107789465
N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide
CID 107798202

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide (CID 60852002) is N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1ccc(C#N)cc1Br.
What is the InChIKey of N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide?
The InChIKey is DPIZKLRKLSKYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)16-6-5-13(18)17-12-4-3-10(8-15)7-11(12)14/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide?
N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide has a molecular weight of 310.19 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 60852002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).