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

C16H25NO2 — CID 115250349

IUPAC3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
SMILESCc1ccc(CNCC(C(=O)O)C(C)C)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-10(2)15(16(18)19)9-17-8-14-7-6-11(3)12(4)13(14)5/h6-7,10,15,17H,8-9H2,1-5H3,(H,18,19)
InChIKeyYDFHVDIVTNCOCJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.06
Rot. Bonds6

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

3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid (PubChem CID 115250349) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
PubChem CID115250349
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
SMILESCc1ccc(CNCC(C(=O)O)C(C)C)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-10(2)15(16(18)19)9-17-8-14-7-6-11(3)12(4)13(14)5/h6-7,10,15,17H,8-9H2,1-5H3,(H,18,19)
InChIKeyYDFHVDIVTNCOCJ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(2,3,4-trimethylphenyl)methyl]butanoic acid
CID 116930728
2-propan-2-yl-N'-[(2,3,4-trimethylphenyl)methyl]propane-1,3-diamine
CID 115252515
1-amino-3-[(2,3,4-trimethylphenyl)methylamino]propan-2-ol
CID 115121441
2-amino-N-[(2,3,4-trimethylphenyl)methyl]propanamide
CID 115152411
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
methyl 2-[(2,3,4-trimethylphenyl)methylamino]acetate
CID 115232918
5-[(2,3,4-trimethylphenyl)methylamino]pentan-2-one
CID 115236544
3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
CID 115250331
2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
CID 115250399
2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
CID 115164361
2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220216
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid (CID 115250349) is 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid is Cc1ccc(CNCC(C(=O)O)C(C)C)c(C)c1C.
What is the InChIKey of 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid?
The InChIKey is YDFHVDIVTNCOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)15(16(18)19)9-17-8-14-7-6-11(3)12(4)13(14)5/h6-7,10,15,17H,8-9H2,1-5H3,(H,18,19).
What are the key properties of 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid?
3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 115250349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).