2-[2-cyanoethyl(methyl)amino]butanoic acid

C8H14N2O2 — CID 43808967

IUPAC2-[2-cyanoethyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CCC#N
InChIInChI=1S/C8H14N2O2/c1-3-7(8(11)12)10(2)6-4-5-9/h7H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyFNHBDBXNXHUBRS-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.70
Rot. Bonds5

About 2-[2-cyanoethyl(methyl)amino]butanoic acid

2-[2-cyanoethyl(methyl)amino]butanoic acid (PubChem CID 43808967) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[2-cyanoethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2-cyanoethyl(methyl)amino]butanoic acid
PubChem CID43808967
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-[2-cyanoethyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CCC#N
InChIInChI=1S/C8H14N2O2/c1-3-7(8(11)12)10(2)6-4-5-9/h7H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyFNHBDBXNXHUBRS-UHFFFAOYSA-N
XLogP0.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-aminoethyl(methyl)amino]butanoic acid
CID 63654075
ethyl 2-[2-cyanoethyl(methyl)amino]pentanoate
CID 79974219
2-[methyl(4-methylsulfanylbutyl)amino]butanoic acid
CID 103090457
2-[(4-methoxy-4-oxobutyl)-methylamino]butanoic acid
CID 64661402
2-[4-cyanobutyl(methyl)amino]propanoic acid
CID 62638342
N-(2-cyanoethyl)-N-methyl-3-[methyl(pentan-3-yl)amino]propanamide
CID 43571057
ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
CID 64660525
2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
CID 65444022
N-(2-cyanoethyl)-N-methyl-2-[methyl(1-methylsulfanylpropan-2-yl)amino]acetamide
CID 112692197
2-cyanoethyl(ethyl)carbamic acid
CID 18786016
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
N,N-bis(2-cyanoethyl)-2-methylbutanamide
CID 4627836

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(methyl)amino]butanoic acid?
The IUPAC name of 2-[2-cyanoethyl(methyl)amino]butanoic acid (CID 43808967) is 2-[2-cyanoethyl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[2-cyanoethyl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[2-cyanoethyl(methyl)amino]butanoic acid is CCC(C(=O)O)N(C)CCC#N.
What is the InChIKey of 2-[2-cyanoethyl(methyl)amino]butanoic acid?
The InChIKey is FNHBDBXNXHUBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-7(8(11)12)10(2)6-4-5-9/h7H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 2-[2-cyanoethyl(methyl)amino]butanoic acid?
2-[2-cyanoethyl(methyl)amino]butanoic acid has a molecular weight of 170.21 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 43808967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).