N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide

C12H17BrN2O2 — CID 105064608

IUPACN-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide
SMILESCOc1cnccc1C(=O)NCC(Br)C(C)C
InChIInChI=1S/C12H17BrN2O2/c1-8(2)10(13)6-15-12(16)9-4-5-14-7-11(9)17-3/h4-5,7-8,10H,6H2,1-3H3,(H,15,16)
InChIKeyHEXDPWIQKXCBSG-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.24
Rot. Bonds5

About N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide

N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide (PubChem CID 105064608) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide
PubChem CID105064608
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide
SMILESCOc1cnccc1C(=O)NCC(Br)C(C)C
InChIInChI=1S/C12H17BrN2O2/c1-8(2)10(13)6-15-12(16)9-4-5-14-7-11(9)17-3/h4-5,7-8,10H,6H2,1-3H3,(H,15,16)
InChIKeyHEXDPWIQKXCBSG-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

3-methoxy-N-(2-methylpropyl)pyridine-4-carboxamide
CID 105063807
N-(3-bromobutyl)-3-methoxypyridine-4-carboxamide
CID 105064561
3-methoxy-N-[2-(methylamino)ethyl]pyridine-4-carboxamide
CID 105064057
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-methoxypyridine-4-carboxamide
CID 105062977
N-(2-hydroxy-2,4-dimethylpentyl)-3-methoxypyridine-4-carboxamide
CID 105063908
N-(3-amino-4-methoxybutyl)-3-methoxypyridine-4-carboxamide
CID 106243160
N-(4-hydroxybutyl)-3-methoxypyridine-4-carboxamide
CID 106843109
N-(1-chloropropan-2-yl)-3-methoxypyridine-4-carboxamide
CID 105064527
N-(1-bromo-4-methylpentan-2-yl)-3-methoxypyridine-4-carboxamide
CID 105064559
N-[(2-hydroxyphenyl)methyl]-3-methoxypyridine-4-carboxamide
CID 105063699
3-methoxy-N-(3-oxopentan-2-yl)pyridine-4-carboxamide
CID 105063550
(2R)-2-[(3-methoxypyridine-4-carbonyl)amino]-4-methylpentanoic acid
CID 105063148

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide?
The IUPAC name of N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide (CID 105064608) is N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide?
The canonical SMILES for N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide is COc1cnccc1C(=O)NCC(Br)C(C)C.
What is the InChIKey of N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide?
The InChIKey is HEXDPWIQKXCBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(2)10(13)6-15-12(16)9-4-5-14-7-11(9)17-3/h4-5,7-8,10H,6H2,1-3H3,(H,15,16).
What are the key properties of N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide?
N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide has a molecular weight of 301.18 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylbutyl)-3-methoxypyridine-4-carboxamide is sourced from PubChem (CID 105064608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).