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

C16H25NO2 — CID 115250371

IUPAC2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCc1ccc(CN(C)CC(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C16H25NO2/c1-11(2)15(16(18)19)10-17(5)9-14-7-6-12(3)8-13(14)4/h6-8,11,15H,9-10H2,1-5H3,(H,18,19)
InChIKeyBFMJITVKBSYWME-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.09
Rot. Bonds6

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

2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250371) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
PubChem CID115250371
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCc1ccc(CN(C)CC(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C16H25NO2/c1-11(2)15(16(18)19)10-17(5)9-14-7-6-12(3)8-13(14)4/h6-8,11,15H,9-10H2,1-5H3,(H,18,19)
InChIKeyBFMJITVKBSYWME-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
1-N-[(2,4-dimethylphenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317239
4-[(2,4-dimethylphenyl)methyl-methylamino]-2,2-dimethylbutanoic acid
CID 115221163
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
(E)-4-[(2,4-dimethylphenyl)methyl-methylamino]but-2-enoic acid
CID 115237184
(2S)-2-amino-N-[(2,4-dimethylphenyl)methyl]-N,3-dimethylbutanamide
CID 61163337
2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpropanamide
CID 43346987
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 18197627
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
1-[(2,5-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 62333578
ethyl 2-[(2,4-dimethylphenyl)methyl-methylamino]acetate
CID 115257415
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid (CID 115250371) is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid is Cc1ccc(CN(C)CC(C(=O)O)C(C)C)c(C)c1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is BFMJITVKBSYWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(2)15(16(18)19)10-17(5)9-14-7-6-12(3)8-13(14)4/h6-8,11,15H,9-10H2,1-5H3,(H,18,19).
What are the key properties of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).