N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide

C13H19BrN2O2 — CID 105064569

IUPACN-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccncc1OC
InChIInChI=1S/C13H19BrN2O2/c1-4-13(5-2,9-14)16-12(17)10-6-7-15-8-11(10)18-3/h6-8H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyVLHMSEIORKBILR-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.77
Rot. Bonds6

About N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide

N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide (PubChem CID 105064569) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide
PubChem CID105064569
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide
SMILESCCC(CC)(CBr)NC(=O)c1ccncc1OC
InChIInChI=1S/C13H19BrN2O2/c1-4-13(5-2,9-14)16-12(17)10-6-7-15-8-11(10)18-3/h6-8H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyVLHMSEIORKBILR-UHFFFAOYSA-N
XLogP2.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.77
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

N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methoxypyridine-4-carboxamide
CID 114010911
N-(1-amino-3-methylpentan-3-yl)-3-methoxypyridine-4-carboxamide
CID 106164489
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
N-[1-(bromomethyl)cyclobutyl]-3-methoxypyridine-4-carboxamide
CID 105064624
3-amino-N-(3-ethylpentan-3-yl)pyridine-4-carboxamide
CID 105070428
N-(1-bromo-4-methylpentan-2-yl)-3-methoxypyridine-4-carboxamide
CID 105064559
3-methoxy-N-(2-methylpropyl)pyridine-4-carboxamide
CID 105063807
3-methoxy-N-[2-(methylamino)ethyl]pyridine-4-carboxamide
CID 105064057
N-[3-(bromomethyl)pentan-3-yl]-2-hydroxy-5-methoxybenzamide
CID 114315265
3-methoxy-N-(3-oxopentan-2-yl)pyridine-4-carboxamide
CID 105063550

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide (CID 105064569) is N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide is CCC(CC)(CBr)NC(=O)c1ccncc1OC.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide?
The InChIKey is VLHMSEIORKBILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-4-13(5-2,9-14)16-12(17)10-6-7-15-8-11(10)18-3/h6-8H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide has a molecular weight of 315.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide is sourced from PubChem (CID 105064569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).