3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid

C12H22N2O2 — CID 65250416

IUPAC3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCC(C)(C)C#N)CC(C)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-5-14(8-10(2)11(15)16)7-6-12(3,4)9-13/h10H,5-8H2,1-4H3,(H,15,16)
InChIKeyRQJARERPGDXQPI-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.97
Rot. Bonds7

About 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid

3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 65250416) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid
PubChem CID65250416
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCC(C)(C)C#N)CC(C)C(=O)O
InChIInChI=1S/C12H22N2O2/c1-5-14(8-10(2)11(15)16)7-6-12(3,4)9-13/h10H,5-8H2,1-4H3,(H,15,16)
InChIKeyRQJARERPGDXQPI-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid (CID 65250416) is 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid is CCN(CCC(C)(C)C#N)CC(C)C(=O)O.
What is the InChIKey of 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is RQJARERPGDXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-14(8-10(2)11(15)16)7-6-12(3,4)9-13/h10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid?
3-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic 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-[(3-cyano-3-methylbutyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65250416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).