2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide

C12H18BrN3O — CID 103755357

IUPAC2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
SMILESCN(C)CCCCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16(2)8-4-3-6-15-12(17)10-5-7-14-11(13)9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,17)
InChIKeyCBWXLUWSYLKWRD-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.92
Rot. Bonds6

About 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide

2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide (PubChem CID 103755357) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
PubChem CID103755357
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
SMILESCN(C)CCCCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-16(2)8-4-3-6-15-12(17)10-5-7-14-11(13)9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,17)
InChIKeyCBWXLUWSYLKWRD-UHFFFAOYSA-N
XLogP1.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-hexylpyridine-4-carboxamide
CID 103752172
4-N-[3-(dimethylamino)propyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109083911
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109167778
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
N-[3-(dimethylamino)propyl]-2-(propylamino)pyridine-4-carboxamide
CID 55042326
N-[3-(dimethylamino)propyl]-2-(dipropylamino)pyridine-4-carboxamide
CID 109168202
2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 103752757
N-butyl-2-[3-(dimethylamino)propylamino]pyridine-4-carboxamide
CID 109165408
4-N-[3-(dimethylamino)propyl]-2-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078222
N-[3-(dimethylamino)propyl]pyridine-4-carboxamide;hydrochloride
CID 110755338

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide (CID 103755357) is 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide is CN(C)CCCCNC(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide?
The InChIKey is CBWXLUWSYLKWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16(2)8-4-3-6-15-12(17)10-5-7-14-11(13)9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,17).
What are the key properties of 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide?
2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide is sourced from PubChem (CID 103755357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).