4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid

C14H20BrNO3 — CID 116953728

IUPAC4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1cc(Br)ccc1OC
InChIInChI=1S/C14H20BrNO3/c1-14(2,13(17)18)8-11(16-3)10-7-9(15)5-6-12(10)19-4/h5-7,11,16H,8H2,1-4H3,(H,17,18)
InChIKeyDHEAJNPBJVPZNZ-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.22
Rot. Bonds6

About 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid

4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid (PubChem CID 116953728) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
PubChem CID116953728
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1cc(Br)ccc1OC
InChIInChI=1S/C14H20BrNO3/c1-14(2,13(17)18)8-11(16-3)10-7-9(15)5-6-12(10)19-4/h5-7,11,16H,8H2,1-4H3,(H,17,18)
InChIKeyDHEAJNPBJVPZNZ-UHFFFAOYSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
CID 116956001
1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949009
1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea
CID 86779098
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 43480073
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
1-(5-bromo-2-methoxyphenyl)-N-methylnonan-1-amine
CID 65448568
4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953738
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922
5-amino-5-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116940685
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid (CID 116953728) is 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid is CNC(CC(C)(C)C(=O)O)c1cc(Br)ccc1OC.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The InChIKey is DHEAJNPBJVPZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,13(17)18)8-11(16-3)10-7-9(15)5-6-12(10)19-4/h5-7,11,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid is sourced from PubChem (CID 116953728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).