2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid

C16H25NO2 — CID 90411500

IUPAC2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid
SMILESCN(CCC(C(=O)O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H25NO2/c1-16(2,3)14(15(18)19)10-11-17(4)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,19)
InChIKeyAOUAEHHWRISBMC-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.26
Rot. Bonds6

About 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid

2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid (PubChem CID 90411500) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid
PubChem CID90411500
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid
SMILESCN(CCC(C(=O)O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H25NO2/c1-16(2,3)14(15(18)19)10-11-17(4)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,19)
InChIKeyAOUAEHHWRISBMC-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[benzyl(methyl)amino]-4-methylpentan-3-ol
CID 129383331
(3R)-1-[benzyl(methyl)amino]-4-methylpentan-3-ol
CID 129383329
tert-butyl 2-amino-4-[benzyl(methyl)amino]butanoate
CID 141144615
(2R)-4-[benzyl(methyl)amino]-1-[(2-methylpropan-2-yl)oxy]butan-2-ol
CID 58837038
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate
CID 66524871
(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835665
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
bis(2-[benzyl(methyl)amino]ethyl-triphenylphosphanium) diacetate
CID 173362409
N-[1-[benzyl(methyl)amino]-2-methylpropan-2-yl]propanamide
CID 75388511
N-benzyl-N'-tert-butyl-N,N'-dimethylpropane-1,3-diamine
CID 100998037

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid (CID 90411500) is 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid is CN(CCC(C(=O)O)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid?
The InChIKey is AOUAEHHWRISBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2,3)14(15(18)19)10-11-17(4)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid?
2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]ethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90411500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).