3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid

C16H25NO2 — CID 115220160

IUPAC3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid
SMILESCc1ccccc1C(C)(C)CNCC(C)CC(=O)O
InChIInChI=1S/C16H25NO2/c1-12(9-15(18)19)10-17-11-16(3,4)14-8-6-5-7-13(14)2/h5-8,12,17H,9-11H2,1-4H3,(H,18,19)
InChIKeyNJQXCMSRWLEUFI-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.97
Rot. Bonds7

About 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid

3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid (PubChem CID 115220160) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid
PubChem CID115220160
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid
SMILESCc1ccccc1C(C)(C)CNCC(C)CC(=O)O
InChIInChI=1S/C16H25NO2/c1-12(9-15(18)19)10-17-11-16(3,4)14-8-6-5-7-13(14)2/h5-8,12,17H,9-11H2,1-4H3,(H,18,19)
InChIKeyNJQXCMSRWLEUFI-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(2-methylphenyl)-N-(2-methylpropyl)propan-1-amine
CID 62596032
3-methyl-4-[(2-methyl-2-pyridin-4-ylpropyl)amino]butanoic acid
CID 115220167
3-[[2-methyl-2-(2-methylphenyl)propyl]amino]propane-1,2-diol
CID 115122512
N-[2-methyl-2-(2-methylphenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206673
N-(bromomethyl)-2-methyl-2-(2-methylphenyl)propan-1-amine
CID 115262622
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
2-amino-N-[2-methyl-2-(2-methylphenyl)propyl]-2-phenylacetamide
CID 119308090
2-amino-N-[2-methyl-2-(2-methylphenyl)propyl]-2-phenylacetamide;hydrochloride
CID 119308089
N-butan-2-yl-2-methyl-2-(2-methylphenyl)propan-1-amine
CID 115715576
4-benzamido-3-methylbutanoic acid
CID 81064617
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
1-(1-hydroxybutan-2-yl)-3-[2-methyl-2-(2-methylphenyl)propyl]urea
CID 110922244

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid (CID 115220160) is 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid is Cc1ccccc1C(C)(C)CNCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid?
The InChIKey is NJQXCMSRWLEUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(9-15(18)19)10-17-11-16(3,4)14-8-6-5-7-13(14)2/h5-8,12,17H,9-11H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid?
3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-methyl-2-(2-methylphenyl)propyl]amino]butanoic acid is sourced from PubChem (CID 115220160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).