3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid

C16H25NO2 — CID 117042453

IUPAC3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(C)C(C)(C)CC(=O)O)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-11-7-8-14(13(3)12(11)2)10-17(6)16(4,5)9-15(18)19/h7-8H,9-10H2,1-6H3,(H,18,19)
InChIKeyUIOBRCUKJZGERW-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.30
Rot. Bonds5

About 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid

3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid (PubChem CID 117042453) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
PubChem CID117042453
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(C)C(C)(C)CC(=O)O)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-11-7-8-14(13(3)12(11)2)10-17(6)16(4,5)9-15(18)19/h7-8H,9-10H2,1-6H3,(H,18,19)
InChIKeyUIOBRCUKJZGERW-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042414
4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115163716
3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 115123086
methyl N-methyl-N-[(2,3,4-trimethylphenyl)methyl]carbamate
CID 115190697
[methyl-[(2,3,4-trimethylphenyl)methyl]amino]methanol
CID 115229232
2,2-dimethyl-4-(2,3,4-trimethylphenyl)butanoic acid
CID 116926970
3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
CID 116930728
methyl 2-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]acetate
CID 115232994
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid (CID 117042453) is 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid is Cc1ccc(CN(C)C(C)(C)CC(=O)O)c(C)c1C.
What is the InChIKey of 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
The InChIKey is UIOBRCUKJZGERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-7-8-14(13(3)12(11)2)10-17(6)16(4,5)9-15(18)19/h7-8H,9-10H2,1-6H3,(H,18,19).
What are the key properties of 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid?
3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 117042453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).