N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide

C15H17BrN2O — CID 115364916

IUPACN-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide
SMILESCC(C)(CBr)CNC(=O)c1cccc2ncccc12
InChIInChI=1S/C15H17BrN2O/c1-15(2,9-16)10-18-14(19)12-5-3-7-13-11(12)6-4-8-17-13/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyVUPRZFKKUNYIBZ-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.39
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide

N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide (PubChem CID 115364916) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide
PubChem CID115364916
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide
SMILESCC(C)(CBr)CNC(=O)c1cccc2ncccc12
InChIInChI=1S/C15H17BrN2O/c1-15(2,9-16)10-18-14(19)12-5-3-7-13-11(12)6-4-8-17-13/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyVUPRZFKKUNYIBZ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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-[2-(chloromethyl)-2-ethylbutyl]quinoline-5-carboxamide
CID 106253827
N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide
CID 115364804
1-ethyl-3-(quinoline-5-carbonylamino)urea
CID 75417515
N-(3-methoxypropyl)quinoline-5-carboxamide
CID 51075711
N-(1-hydroxy-3-methylpentan-3-yl)quinoline-5-carboxamide
CID 103946162
N-[2-(2-bromoethyl)pentyl]quinoline-5-carboxamide
CID 106118002
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250
N-[(4-aminophenyl)methyl]quinoline-5-carboxamide
CID 62849516
N-(2,2-diethoxyethyl)quinoline-5-carboxamide
CID 79538723
N-(4-hydroxypentyl)quinoline-5-carboxamide
CID 107300441
N-[(2Z)-2-amino-2-hydroxyiminoethyl]quinoline-5-carboxamide
CID 62875902
N-[(1-hydroxycyclobutyl)methyl]quinoline-5-carboxamide
CID 115668807

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide (CID 115364916) is N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide is CC(C)(CBr)CNC(=O)c1cccc2ncccc12.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide?
The InChIKey is VUPRZFKKUNYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-15(2,9-16)10-18-14(19)12-5-3-7-13-11(12)6-4-8-17-13/h3-8H,9-10H2,1-2H3,(H,18,19).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide?
N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide has a molecular weight of 321.22 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)quinoline-5-carboxamide is sourced from PubChem (CID 115364916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).