2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide

C12H17BrN2O2 — CID 62855618

IUPAC2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide
SMILESCCC(Br)C(=O)Nc1cccnc1OC(C)C
InChIInChI=1S/C12H17BrN2O2/c1-4-9(13)11(16)15-10-6-5-7-14-12(10)17-8(2)3/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyLYMDTLFJFYCDEF-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.98
Rot. Bonds5

About 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide

2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide (PubChem CID 62855618) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide
PubChem CID62855618
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide
SMILESCCC(Br)C(=O)Nc1cccnc1OC(C)C
InChIInChI=1S/C12H17BrN2O2/c1-4-9(13)11(16)15-10-6-5-7-14-12(10)17-8(2)3/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyLYMDTLFJFYCDEF-UHFFFAOYSA-N
XLogP2.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-methoxy-3-pyridinyl)butanamide
CID 62854131
2-amino-3-methyl-N-(2-propan-2-yloxy-3-pyridinyl)pentanamide
CID 61379490
2-(aminomethyl)-N-(2-propan-2-yloxy-3-pyridinyl)butanamide
CID 65229294
2-chloro-N-(2-propan-2-yloxy-3-pyridinyl)propanamide
CID 61379626
(2S)-2-amino-3-methyl-N-(2-propan-2-yloxy-3-pyridinyl)butanamide
CID 61379065
1-(3-methylbutyl)-3-(2-propan-2-yloxy-3-pyridinyl)urea
CID 112831617
6-amino-2-methyl-N-(2-propan-2-yloxy-3-pyridinyl)heptanamide
CID 65291888
4-oxo-4-[(2-propan-2-yloxy-3-pyridinyl)amino]butanoic acid
CID 61379431
3-(ethylamino)-N-(2-propan-2-yloxy-3-pyridinyl)propanamide
CID 62834244
N-butan-2-yl-2-propan-2-yloxypyridin-3-amine
CID 61374234
N-ethyl-2-propan-2-yloxypyridin-3-amine
CID 61374229
2-hydroxy-2-methyl-3-[(2-propan-2-yloxy-3-pyridinyl)carbamoylamino]propanoic acid
CID 122076524

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide?
The IUPAC name of 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide (CID 62855618) is 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide.
What is the SMILES notation for 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide?
The canonical SMILES for 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide is CCC(Br)C(=O)Nc1cccnc1OC(C)C.
What is the InChIKey of 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide?
The InChIKey is LYMDTLFJFYCDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-4-9(13)11(16)15-10-6-5-7-14-12(10)17-8(2)3/h5-9H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide?
2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide has a molecular weight of 301.18 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-propan-2-yloxy-3-pyridinyl)butanamide is sourced from PubChem (CID 62855618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).