4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid

C15H23NO2 — CID 115220317

IUPAC4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(C)c(CNCC(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-11-5-6-12(2)13(7-11)9-16-10-15(3,4)8-14(17)18/h5-7,16H,8-10H2,1-4H3,(H,17,18)
InChIKeyRGVWZVYJZHGRDF-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.89
Rot. Bonds6

About 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid

4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid (PubChem CID 115220317) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
PubChem CID115220317
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
SMILESCc1ccc(C)c(CNCC(C)(C)CC(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-11-5-6-12(2)13(7-11)9-16-10-15(3,4)8-14(17)18/h5-7,16H,8-10H2,1-4H3,(H,17,18)
InChIKeyRGVWZVYJZHGRDF-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid
CID 115220342
4-[(3,4-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
CID 115220316
N-[(2,5-dimethylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204385
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115220368
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
CID 82496644
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203
1-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid (CID 115220317) is 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid is Cc1ccc(C)c(CNCC(C)(C)CC(=O)O)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid?
The InChIKey is RGVWZVYJZHGRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-5-6-12(2)13(7-11)9-16-10-15(3,4)8-14(17)18/h5-7,16H,8-10H2,1-4H3,(H,17,18).
What are the key properties of 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid?
4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).