N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide

C17H21BrN2O — CID 106288137

IUPACN-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C17H21BrN2O/c1-3-12(4-2)15(18)11-20-17(21)16-14-8-6-5-7-13(14)9-10-19-16/h5-10,12,15H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyGWDCNPDFSYXIKP-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.16
Rot. Bonds6

About N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide

N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide (PubChem CID 106288137) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
PubChem CID106288137
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
SMILESCCC(CC)C(Br)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C17H21BrN2O/c1-3-12(4-2)15(18)11-20-17(21)16-14-8-6-5-7-13(14)9-10-19-16/h5-10,12,15H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyGWDCNPDFSYXIKP-UHFFFAOYSA-N
XLogP4.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.16
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-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
CID 52821972
N-(2-bromo-3-ethylpentyl)naphthalene-2-carboxamide
CID 106288101
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 60612136
2-bromo-N-(2-bromo-3-ethylpentyl)benzamide
CID 114168800
N-tert-butylisoquinoline-1-carboxamide
CID 62046176

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide (CID 106288137) is N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide is CCC(CC)C(Br)CNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide?
The InChIKey is GWDCNPDFSYXIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-3-12(4-2)15(18)11-20-17(21)16-14-8-6-5-7-13(14)9-10-19-16/h5-10,12,15H,3-4,11H2,1-2H3,(H,20,21).
What are the key properties of N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide?
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide has a molecular weight of 349.27 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 106288137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).