2-[4-cyanobutyl(methyl)amino]propanoic acid

C9H16N2O2 — CID 62638342

IUPAC2-[4-cyanobutyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCCC#N
InChIInChI=1S/C9H16N2O2/c1-8(9(12)13)11(2)7-5-3-4-6-10/h8H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyWXRSNTOADIGATP-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.09
Rot. Bonds6

About 2-[4-cyanobutyl(methyl)amino]propanoic acid

2-[4-cyanobutyl(methyl)amino]propanoic acid (PubChem CID 62638342) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-[4-cyanobutyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[4-cyanobutyl(methyl)amino]propanoic acid
PubChem CID62638342
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-[4-cyanobutyl(methyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCCC#N
InChIInChI=1S/C9H16N2O2/c1-8(9(12)13)11(2)7-5-3-4-6-10/h8H,3-5,7H2,1-2H3,(H,12,13)
InChIKeyWXRSNTOADIGATP-UHFFFAOYSA-N
XLogP1.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylacetamide;hexanedinitrile
CID 163600575
2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
CID 174596527
2-[2-cyanoethyl(methyl)amino]butanoic acid
CID 43808967
2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
(2R)-2-(4-cyanobutoxy)propanoic acid
CID 104875176
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
2-[methyl(2-oxopropyl)amino]propanoic acid
CID 59576342
6-[di(propan-2-yl)amino]hexanenitrile
CID 151784240
N,N-bis(10-cyanodecyl)sulfamoyl fluoride
CID 160893521
2-amino-3-[2-cyanoethyl(methyl)amino]propanoic acid
CID 65444022
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050757

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyanobutyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[4-cyanobutyl(methyl)amino]propanoic acid (CID 62638342) is 2-[4-cyanobutyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[4-cyanobutyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[4-cyanobutyl(methyl)amino]propanoic acid is CC(C(=O)O)N(C)CCCCC#N.
What is the InChIKey of 2-[4-cyanobutyl(methyl)amino]propanoic acid?
The InChIKey is WXRSNTOADIGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(9(12)13)11(2)7-5-3-4-6-10/h8H,3-5,7H2,1-2H3,(H,12,13).
What are the key properties of 2-[4-cyanobutyl(methyl)amino]propanoic acid?
2-[4-cyanobutyl(methyl)amino]propanoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyanobutyl(methyl)amino]propanoic acid is sourced from PubChem (CID 62638342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).