4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid

C12H16BrNO2 — CID 66475053

IUPAC4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
SMILESCc1cc(CNCCCC(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-9-7-10(4-5-11(9)13)8-14-6-2-3-12(15)16/h4-5,7,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyLBYKGLCLSSASTE-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.71
Rot. Bonds6

About 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid

4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid (PubChem CID 66475053) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
PubChem CID66475053
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
SMILESCc1cc(CNCCCC(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-9-7-10(4-5-11(9)13)8-14-6-2-3-12(15)16/h4-5,7,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKeyLBYKGLCLSSASTE-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166
4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid
CID 167842148
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
4-[(4-decanoyl-3-methylphenyl)methylamino]butanoic acid
CID 10215614
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid (CID 66475053) is 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid is Cc1cc(CNCCCC(=O)O)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid?
The InChIKey is LBYKGLCLSSASTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9-7-10(4-5-11(9)13)8-14-6-2-3-12(15)16/h4-5,7,14H,2-3,6,8H2,1H3,(H,15,16).
What are the key properties of 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid?
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 66475053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).