4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid

C16H19BrN2O2 — CID 122127525

IUPAC4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccnc2c(Br)cccc12)C(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-16(2,15(20)21)7-9-18-10-11-6-8-19-14-12(11)4-3-5-13(14)17/h3-6,8,18H,7,9-10H2,1-2H3,(H,20,21)
InChIKeyCEWSWVISKJQUDJ-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.59
Rot. Bonds6

About 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid

4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127525) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127525
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccnc2c(Br)cccc12)C(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-16(2,15(20)21)7-9-18-10-11-6-8-19-14-12(11)4-3-5-13(14)17/h3-6,8,18H,7,9-10H2,1-2H3,(H,20,21)
InChIKeyCEWSWVISKJQUDJ-UHFFFAOYSA-N
XLogP3.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127085
4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127105
4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127216
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127354
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 79619622
4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126933
4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127481
4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127365
4-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122126819

Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid (CID 122127525) is 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccnc2c(Br)cccc12)C(=O)O.
What is the InChIKey of 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is CEWSWVISKJQUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-16(2,15(20)21)7-9-18-10-11-6-8-19-14-12(11)4-3-5-13(14)17/h3-6,8,18H,7,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid?
4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 351.24 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).