2-(2-amino-3-methylphenyl)-4-methylpentanoic acid

C13H19NO2 — CID 106987995

IUPAC2-(2-amino-3-methylphenyl)-4-methylpentanoic acid
SMILESCc1cccc(C(CC(C)C)C(=O)O)c1N
InChIInChI=1S/C13H19NO2/c1-8(2)7-11(13(15)16)10-6-4-5-9(3)12(10)14/h4-6,8,11H,7,14H2,1-3H3,(H,15,16)
InChIKeyWPPXJGKTXVTBLM-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.79
Rot. Bonds4

About 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid

2-(2-amino-3-methylphenyl)-4-methylpentanoic acid (PubChem CID 106987995) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-methylphenyl)-4-methylpentanoic acid
PubChem CID106987995
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(2-amino-3-methylphenyl)-4-methylpentanoic acid
SMILESCc1cccc(C(CC(C)C)C(=O)O)c1N
InChIInChI=1S/C13H19NO2/c1-8(2)7-11(13(15)16)10-6-4-5-9(3)12(10)14/h4-6,8,11H,7,14H2,1-3H3,(H,15,16)
InChIKeyWPPXJGKTXVTBLM-UHFFFAOYSA-N
XLogP2.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
2-methyl-6-propan-2-ylaniline
CID 162117439
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
ethyl 2-(2-amino-3-methylphenyl)octanoate
CID 106987977
1-(2-amino-3-methylphenyl)-1-chloropropan-2-one
CID 130785658
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
4-(2-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898907
2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid
CID 152543185
2-[3-(4-aminophenyl)phenyl]-4-methylpentanoic acid
CID 18628812

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid?
The IUPAC name of 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid (CID 106987995) is 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid is Cc1cccc(C(CC(C)C)C(=O)O)c1N.
What is the InChIKey of 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid?
The InChIKey is WPPXJGKTXVTBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(2)7-11(13(15)16)10-6-4-5-9(3)12(10)14/h4-6,8,11H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid?
2-(2-amino-3-methylphenyl)-4-methylpentanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylphenyl)-4-methylpentanoic acid is sourced from PubChem (CID 106987995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).