4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid

C14H20BrNO2 — CID 116908313

IUPAC4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
SMILESCN(C)C(CC(C)(C)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-14(2,13(17)18)9-12(16(3)4)10-5-7-11(15)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,18)
InChIKeyWWGPSXAJZMTNSC-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.55
Rot. Bonds5

About 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid

4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid (PubChem CID 116908313) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
PubChem CID116908313
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
SMILESCN(C)C(CC(C)(C)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-14(2,13(17)18)9-12(16(3)4)10-5-7-11(15)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,18)
InChIKeyWWGPSXAJZMTNSC-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(dimethylamino)-4-(3,4-dimethylphenyl)-2,2-dimethylbutanoic acid
CID 116908309
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
CID 65062958
3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908037
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
1-(4-bromophenyl)-3-chloro-N,N-dimethylpropan-1-amine
CID 116907526
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
4-bromo-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]benzamide
CID 41453661
2-(4-bromophenyl)-3,3-dimethylbutanoic acid
CID 67987841

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid (CID 116908313) is 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid is CN(C)C(CC(C)(C)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid?
The InChIKey is WWGPSXAJZMTNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,13(17)18)9-12(16(3)4)10-5-7-11(15)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid?
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 116908313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).