N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide

C15H17BrN2O — CID 113276128

IUPACN-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
SMILESCC(CCBr)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H17BrN2O/c1-11(6-8-16)10-18-15(19)14-13-5-3-2-4-12(13)7-9-17-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19)
InChIKeyRPLGTDDXWZCZAZ-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.39
Rot. Bonds5

About N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide

N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide (PubChem CID 113276128) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
PubChem CID113276128
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
SMILESCC(CCBr)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H17BrN2O/c1-11(6-8-16)10-18-15(19)14-13-5-3-2-4-12(13)7-9-17-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19)
InChIKeyRPLGTDDXWZCZAZ-UHFFFAOYSA-N
XLogP3.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
CID 106288137
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-(6-bromohexyl)isoquinoline-1-carboxamide
CID 107847868
N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
CID 81042151
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-(4-bromo-2-methylbutyl)naphthalene-2-carboxamide
CID 114316931
N-(4-bromo-2-methylbutyl)-2-methylpyridine-3-carboxamide
CID 114316893
N-(4-bromo-2-methylbutyl)-2-hydroxybenzamide
CID 114316832

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide (CID 113276128) is N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide is CC(CCBr)CNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide?
The InChIKey is RPLGTDDXWZCZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-11(6-8-16)10-18-15(19)14-13-5-3-2-4-12(13)7-9-17-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,19).
What are the key properties of N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide?
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide has a molecular weight of 321.22 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 113276128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).