N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide

C15H17BrN2O — CID 113275584

IUPACN-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
SMILESCCC(C)(CBr)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H17BrN2O/c1-3-15(2,10-16)18-14(19)13-12-7-5-4-6-11(12)8-9-17-13/h4-9H,3,10H2,1-2H3,(H,18,19)
InChIKeyYPBHWRQLALUOHW-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.53
Rot. Bonds4

About N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide

N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide (PubChem CID 113275584) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
PubChem CID113275584
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
SMILESCCC(C)(CBr)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H17BrN2O/c1-3-15(2,10-16)18-14(19)13-12-7-5-4-6-11(12)8-9-17-13/h4-9H,3,10H2,1-2H3,(H,18,19)
InChIKeyYPBHWRQLALUOHW-UHFFFAOYSA-N
XLogP3.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-(1-bromo-2-methylbutan-2-yl)pyridine-2-carboxamide
CID 114314515
N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 96523163
2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
CID 120533419
N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221
N-(6-fluoro-2-pyridinyl)isoquinoline-1-carboxamide
CID 104820920
N-(6-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 113275632
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
CID 106288137
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide (CID 113275584) is N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide is CCC(C)(CBr)NC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide?
The InChIKey is YPBHWRQLALUOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-3-15(2,10-16)18-14(19)13-12-7-5-4-6-11(12)8-9-17-13/h4-9H,3,10H2,1-2H3,(H,18,19).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide?
N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide has a molecular weight of 321.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide is sourced from PubChem (CID 113275584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).