2-(3,4-dimethylanilino)-4-methylpentanoic acid

C14H21NO2 — CID 82129445

IUPAC2-(3,4-dimethylanilino)-4-methylpentanoic acid
SMILESCc1ccc(NC(CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-9(2)7-13(14(16)17)15-12-6-5-10(3)11(4)8-12/h5-6,8-9,13,15H,7H2,1-4H3,(H,16,17)
InChIKeyUWOMCZFYRWNQIZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.21
Rot. Bonds5

About 2-(3,4-dimethylanilino)-4-methylpentanoic acid

2-(3,4-dimethylanilino)-4-methylpentanoic acid (PubChem CID 82129445) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-4-methylpentanoic acid
PubChem CID82129445
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(3,4-dimethylanilino)-4-methylpentanoic acid
SMILESCc1ccc(NC(CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-9(2)7-13(14(16)17)15-12-6-5-10(3)11(4)8-12/h5-6,8-9,13,15H,7H2,1-4H3,(H,16,17)
InChIKeyUWOMCZFYRWNQIZ-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964135
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
3-(3,4-dimethylanilino)butanoic acid
CID 12999033
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
2-(3,4-dimethylanilino)-4-methylpentanenitrile
CID 82127096
(2R)-2-(3,4-dimethylanilino)-2-phenylacetic acid
CID 7148217
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-4-methylpentanoic acid?
The IUPAC name of 2-(3,4-dimethylanilino)-4-methylpentanoic acid (CID 82129445) is 2-(3,4-dimethylanilino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3,4-dimethylanilino)-4-methylpentanoic acid?
The canonical SMILES for 2-(3,4-dimethylanilino)-4-methylpentanoic acid is Cc1ccc(NC(CC(C)C)C(=O)O)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-4-methylpentanoic acid?
The InChIKey is UWOMCZFYRWNQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(2)7-13(14(16)17)15-12-6-5-10(3)11(4)8-12/h5-6,8-9,13,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 2-(3,4-dimethylanilino)-4-methylpentanoic acid?
2-(3,4-dimethylanilino)-4-methylpentanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-4-methylpentanoic acid is sourced from PubChem (CID 82129445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).