2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide

C15H20BrN3O — CID 107798095

IUPAC2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C15H20BrN3O/c1-4-13(5-2)19-15(20)10(3)18-14-8-12(16)7-6-11(14)9-17/h6-8,10,13,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyDDFQFNYQQKLETI-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.43
Rot. Bonds6

About 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide

2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide (PubChem CID 107798095) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
PubChem CID107798095
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)C(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C15H20BrN3O/c1-4-13(5-2)19-15(20)10(3)18-14-8-12(16)7-6-11(14)9-17/h6-8,10,13,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyDDFQFNYQQKLETI-UHFFFAOYSA-N
XLogP3.43
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096
2-(3,4-dicyanoanilino)-N-pentan-3-ylpropanamide
CID 107789169
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
2-(5-bromo-2-cyanoanilino)-N-(furan-2-ylmethyl)propanamide
CID 107798093
3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114901203
N-butan-2-yl-2-(5-chloro-2-cyanoanilino)propanamide
CID 64920481
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide?
The IUPAC name of 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide (CID 107798095) is 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide.
What is the SMILES notation for 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide?
The canonical SMILES for 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide is CCC(CC)NC(=O)C(C)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide?
The InChIKey is DDFQFNYQQKLETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-4-13(5-2)19-15(20)10(3)18-14-8-12(16)7-6-11(14)9-17/h6-8,10,13,18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide?
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide has a molecular weight of 338.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide is sourced from PubChem (CID 107798095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).