3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide

C13H19BrN2O2 — CID 114078850

IUPAC3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
SMILESCC(C)OCCCCNC(=O)c1ncccc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10(2)18-9-4-3-7-16-13(17)12-11(14)6-5-8-15-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyJFUXRZWBWHEYFF-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.78
Rot. Bonds7

About 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide

3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide (PubChem CID 114078850) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
PubChem CID114078850
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
SMILESCC(C)OCCCCNC(=O)c1ncccc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10(2)18-9-4-3-7-16-13(17)12-11(14)6-5-8-15-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyJFUXRZWBWHEYFF-UHFFFAOYSA-N
XLogP2.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(5-methylhexyl)pyridine-2-carboxamide
CID 107519204
3-bromo-N-pentylpyridine-2-carboxamide
CID 107517688
3-bromo-N-(4-iodobutyl)pyridine-2-carboxamide
CID 107526349
2-amino-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 114137448
3-bromo-N-(6-hydroxyhexyl)pyridine-2-carboxamide
CID 107843919
2-(2-propan-2-yloxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 104759073
3-bromo-N-(3-cyanopropyl)pyridine-2-carboxamide
CID 107517449
2-bromo-6-fluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 71977759
3-bromo-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 107519736
3-bromo-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 107517966
3-bromo-N-[2-(2-methylprop-2-enoxy)ethyl]pyridine-2-carboxamide
CID 107519429
3-bromo-N-(3-methyl-2-oxobutyl)pyridine-2-carboxamide
CID 107517566

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide (CID 114078850) is 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide is CC(C)OCCCCNC(=O)c1ncccc1Br.
What is the InChIKey of 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide?
The InChIKey is JFUXRZWBWHEYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10(2)18-9-4-3-7-16-13(17)12-11(14)6-5-8-15-12/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide?
3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide has a molecular weight of 315.21 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide is sourced from PubChem (CID 114078850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).