3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid

C12H22N2O2 — CID 79623580

IUPAC3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)CN(CCC#N)CC(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-10(2)8-14(7-5-6-13)9-12(3,4)11(15)16/h10H,5,7-9H2,1-4H3,(H,15,16)
InChIKeyNZNHGYYOXXFUAW-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.97
Rot. Bonds7

About 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid

3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 79623580) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
PubChem CID79623580
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)CN(CCC#N)CC(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-10(2)8-14(7-5-6-13)9-12(3,4)11(15)16/h10H,5,7-9H2,1-4H3,(H,15,16)
InChIKeyNZNHGYYOXXFUAW-UHFFFAOYSA-N
XLogP1.97
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[2-cyanoethyl(2-methylpropyl)amino]acetamide
CID 54940342
4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 82770891
3-[2-methylpropyl(4-oxopentyl)amino]propanenitrile
CID 62052627
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
5-[bis(2-methylpropyl)amino]-2,2-dimethylpentanoic acid
CID 65254635
3-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-methylpropyl)amino]propanenitrile
CID 112692573
3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900625
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62821344
3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
CID 62051467
3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
CID 115647789
4-[2-cyanoethyl(2-methylpropyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60950314

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid (CID 79623580) is 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid is CC(C)CN(CCC#N)CC(C)(C)C(=O)O.
What is the InChIKey of 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is NZNHGYYOXXFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(2)8-14(7-5-6-13)9-12(3,4)11(15)16/h10H,5,7-9H2,1-4H3,(H,15,16).
What are the key properties of 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid?
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).