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

C16H25NO2 — CID 115220114

IUPAC4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(CCN(C)CC(C)CC(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-12-5-6-14(3)15(9-12)7-8-17(4)11-13(2)10-16(18)19/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,18,19)
InChIKeyXCBQCQNBIBAAEH-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.89
Rot. Bonds7

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

4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 115220114) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
PubChem CID115220114
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(CCN(C)CC(C)CC(=O)O)c1
InChIInChI=1S/C16H25NO2/c1-12-5-6-14(3)15(9-12)7-8-17(4)11-13(2)10-16(18)19/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,18,19)
InChIKeyXCBQCQNBIBAAEH-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220126
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123144
4-[2-(2,5-dimethylphenyl)ethylamino]-3-methyl-4-oxobutanoic acid
CID 115164660
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 115262334
2-[2-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128131
2-(2,5-dimethylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258971
1-N-[2-(2,4-dimethylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196905
2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid (CID 115220114) is 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid is Cc1ccc(C)c(CCN(C)CC(C)CC(=O)O)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is XCBQCQNBIBAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-5-6-14(3)15(9-12)7-8-17(4)11-13(2)10-16(18)19/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,18,19).
What are the key properties of 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenyl)ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115220114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).