2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid

C13H18BrNO2 — CID 120509500

IUPAC2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-4-12(13(16)17)15-8-10-5-6-11(14)7-9(10)2/h5-7,12,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFXTOXEXGKAXXQM-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.10
Rot. Bonds6

About 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid

2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid (PubChem CID 120509500) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
PubChem CID120509500
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-4-12(13(16)17)15-8-10-5-6-11(14)7-9(10)2/h5-7,12,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFXTOXEXGKAXXQM-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
(2S)-5-amino-2-[(2,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
CID 67619717
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propanamide
CID 103992341
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
2-[(2-methoxy-5-methylphenyl)methylamino]pentanoic acid
CID 43631579
(2R)-2-[(5-bromo-2-hydroxybenzoyl)amino]pentanoic acid
CID 107729511
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]pentanedioic acid
CID 141168192
2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
CID 122039793
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
(2R)-N-(4-bromo-2-methylphenyl)-2-methylpentanamide
CID 884269

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid (CID 120509500) is 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid is CCCC(NCc1ccc(Br)cc1C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid?
The InChIKey is FXTOXEXGKAXXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-4-12(13(16)17)15-8-10-5-6-11(14)7-9(10)2/h5-7,12,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid?
2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 120509500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).