2-[(3-methyl-1-phenylbutyl)amino]acetic acid

C13H19NO2 — CID 43135143

IUPAC2-[(3-methyl-1-phenylbutyl)amino]acetic acid
SMILESCC(C)CC(NCC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)8-12(14-9-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyVWYLAMMMENPLGB-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.45
Rot. Bonds6

About 2-[(3-methyl-1-phenylbutyl)amino]acetic acid

2-[(3-methyl-1-phenylbutyl)amino]acetic acid (PubChem CID 43135143) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(3-methyl-1-phenylbutyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-1-phenylbutyl)amino]acetic acid
PubChem CID43135143
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[(3-methyl-1-phenylbutyl)amino]acetic acid
SMILESCC(C)CC(NCC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(2)8-12(14-9-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyVWYLAMMMENPLGB-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methyl-1-phenylbutyl)amino]acetamide
CID 16774188
1-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 43499366
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea
CID 83117113
3-methyl-N-(3-methyl-1-phenylbutyl)-2-propan-2-ylbutan-1-amine
CID 102904029
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610
3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 43096327
3-methyl-N-(2-methylsulfonylethyl)-1-phenylbutan-1-amine
CID 60714061
3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
CID 60697526
4-hydroxy-N-(3-methyl-1-phenylbutyl)pentanamide
CID 79201139
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-phenylbutyl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-1-phenylbutyl)amino]acetic acid (CID 43135143) is 2-[(3-methyl-1-phenylbutyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-1-phenylbutyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-1-phenylbutyl)amino]acetic acid is CC(C)CC(NCC(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-methyl-1-phenylbutyl)amino]acetic acid?
The InChIKey is VWYLAMMMENPLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)8-12(14-9-13(15)16)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-methyl-1-phenylbutyl)amino]acetic acid?
2-[(3-methyl-1-phenylbutyl)amino]acetic acid has a molecular weight of 221.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-phenylbutyl)amino]acetic acid is sourced from PubChem (CID 43135143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).