4,4-dimethyl-2-(3-methylanilino)pentanoic acid

C14H21NO2 — CID 62951160

IUPAC4,4-dimethyl-2-(3-methylanilino)pentanoic acid
SMILESCc1cccc(NC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-10-6-5-7-11(8-10)15-12(13(16)17)9-14(2,3)4/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeyCULCAXNFQUZXLX-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.30
Rot. Bonds4

About 4,4-dimethyl-2-(3-methylanilino)pentanoic acid

4,4-dimethyl-2-(3-methylanilino)pentanoic acid (PubChem CID 62951160) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-methylanilino)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-methylanilino)pentanoic acid
PubChem CID62951160
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4,4-dimethyl-2-(3-methylanilino)pentanoic acid
SMILESCc1cccc(NC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-10-6-5-7-11(8-10)15-12(13(16)17)9-14(2,3)4/h5-8,12,15H,9H2,1-4H3,(H,16,17)
InChIKeyCULCAXNFQUZXLX-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-(3-methylanilino)pentanamide
CID 62950237
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
2-(3-methylanilino)heptanoic acid
CID 54890661
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
ethyl 4-methoxy-4-methyl-2-(3-methylanilino)pentanoate
CID 106675959
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107473750
3-hydroxy-2-(3-methylanilino)propanamide
CID 104711172
2-anilino-4,4-dimethylpentanamide
CID 62950049
2-(3-fluoroanilino)-4,4-dimethylpentanamide
CID 55156390
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
3,5-dimethyl-2-(3-methylanilino)hexanoic acid
CID 114200922

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-methylanilino)pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-(3-methylanilino)pentanoic acid (CID 62951160) is 4,4-dimethyl-2-(3-methylanilino)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-(3-methylanilino)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-(3-methylanilino)pentanoic acid is Cc1cccc(NC(CC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 4,4-dimethyl-2-(3-methylanilino)pentanoic acid?
The InChIKey is CULCAXNFQUZXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-6-5-7-11(8-10)15-12(13(16)17)9-14(2,3)4/h5-8,12,15H,9H2,1-4H3,(H,16,17).
What are the key properties of 4,4-dimethyl-2-(3-methylanilino)pentanoic acid?
4,4-dimethyl-2-(3-methylanilino)pentanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-methylanilino)pentanoic acid is sourced from PubChem (CID 62951160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).