N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide

C14H18BrN3O — CID 107798202

IUPACN-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C14H18BrN3O/c1-10(2)17-7-3-4-14(19)18-13-8-12(15)6-5-11(13)9-16/h5-6,8,10,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyUHJMLIYPOBXSIU-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.04
Rot. Bonds6

About N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide

N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide (PubChem CID 107798202) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide
PubChem CID107798202
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C14H18BrN3O/c1-10(2)17-7-3-4-14(19)18-13-8-12(15)6-5-11(13)9-16/h5-6,8,10,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyUHJMLIYPOBXSIU-UHFFFAOYSA-N
XLogP3.04
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 60850398
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
CID 82707852
N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylacetamide
CID 104880341
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
CID 114002534
N-(4-bromo-2-cyanophenyl)-3-(methylamino)propanamide
CID 82707862
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
CID 107798203
N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 60852002

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide (CID 107798202) is N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)Nc1cc(Br)ccc1C#N.
What is the InChIKey of N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is UHJMLIYPOBXSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-10(2)17-7-3-4-14(19)18-13-8-12(15)6-5-11(13)9-16/h5-6,8,10,17H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide?
N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 324.22 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 107798202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).