2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid

C11H15BrN2O2 — CID 116957768

IUPAC2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid
SMILESCNC(CC(N)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2O2/c1-14-10(6-9(13)11(15)16)7-2-4-8(12)5-3-7/h2-5,9-10,14H,6,13H2,1H3,(H,15,16)
InChIKeyCFDMOPUCSCIFBU-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.51
Rot. Bonds5

About 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid

2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid (PubChem CID 116957768) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid
PubChem CID116957768
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid
SMILESCNC(CC(N)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2O2/c1-14-10(6-9(13)11(15)16)7-2-4-8(12)5-3-7/h2-5,9-10,14H,6,13H2,1H3,(H,15,16)
InChIKeyCFDMOPUCSCIFBU-UHFFFAOYSA-N
XLogP1.51
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-bromophenyl)-3-(methylamino)propanoic acid
CID 116957325
3-(4-bromophenyl)-3-(methylamino)propan-1-ol
CID 64814914
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
2,3-diamino-3-(4-bromophenyl)propanoic acid
CID 116942182
2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
CID 116942627
1-(4-bromophenyl)-N,4-dimethylpent-4-en-1-amine
CID 114474094
2-amino-N-[1-(4-bromophenyl)propyl]-3-methoxypropanamide
CID 81083078
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
(2S)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]propanamide
CID 8643345
(2S)-2-amino-6-(4-bromophenyl)-6-oxohexanoic acid
CID 106702640

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid?
The IUPAC name of 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid (CID 116957768) is 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid is CNC(CC(N)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid?
The InChIKey is CFDMOPUCSCIFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-14-10(6-9(13)11(15)16)7-2-4-8(12)5-3-7/h2-5,9-10,14H,6,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid?
2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid has a molecular weight of 287.16 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-4-(methylamino)butanoic acid is sourced from PubChem (CID 116957768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).