3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid

C16H25NO2 — CID 115220342

IUPAC3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid
SMILESCc1cc(C)c(CNCC(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C16H25NO2/c1-11-6-13(3)14(7-12(11)2)9-17-10-16(4,5)8-15(18)19/h6-7,17H,8-10H2,1-5H3,(H,18,19)
InChIKeyLSWYCDRJQVZYQP-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.20
Rot. Bonds6

About 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid

3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid (PubChem CID 115220342) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid
PubChem CID115220342
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid
SMILESCc1cc(C)c(CNCC(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C16H25NO2/c1-11-6-13(3)14(7-12(11)2)9-17-10-16(4,5)8-15(18)19/h6-7,17H,8-10H2,1-5H3,(H,18,19)
InChIKeyLSWYCDRJQVZYQP-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,5-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
CID 115220317
4-[(3,4-dimethylphenyl)methylamino]-3,3-dimethylbutanoic acid
CID 115220316
2-methyl-1-[(2,4,5-trimethylphenyl)methylamino]butan-2-ol
CID 63932252
3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115220368
2-methyl-2-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115127969
2-ethyl-2-[[(2,4,5-trimethylphenyl)methylamino]methyl]butan-1-ol
CID 103845601
2,4-dimethyl-1-[(2,4,5-trimethylphenyl)methylamino]pentan-2-ol
CID 66178191
2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115240689
4-[(5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutanoic acid
CID 115220330
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170
4-(carboxyamino)-3,3-dimethylbutanoic acid
CID 122599753
2-(2,4,5-trimethylphenyl)acetohydrazide
CID 100523227

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid (CID 115220342) is 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid is Cc1cc(C)c(CNCC(C)(C)CC(=O)O)cc1C.
What is the InChIKey of 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid?
The InChIKey is LSWYCDRJQVZYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-6-13(3)14(7-12(11)2)9-17-10-16(4,5)8-15(18)19/h6-7,17H,8-10H2,1-5H3,(H,18,19).
What are the key properties of 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid?
3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2,4,5-trimethylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115220342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).