4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid

C13H24N2O2 — CID 106713187

IUPAC4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
SMILESCN(CCCCC(C)(C)C#N)CCCC(=O)O
InChIInChI=1S/C13H24N2O2/c1-13(2,11-14)8-4-5-9-15(3)10-6-7-12(16)17/h4-10H2,1-3H3,(H,16,17)
InChIKeyIFWPJTCWRPIZHE-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.50
Rot. Bonds9

About 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid

4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid (PubChem CID 106713187) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
PubChem CID106713187
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
SMILESCN(CCCCC(C)(C)C#N)CCCC(=O)O
InChIInChI=1S/C13H24N2O2/c1-13(2,11-14)8-4-5-9-15(3)10-6-7-12(16)17/h4-10H2,1-3H3,(H,16,17)
InChIKeyIFWPJTCWRPIZHE-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.50
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

6-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethylhexanenitrile
CID 106710028
6-[2,2-dimethylpropyl(methyl)amino]-2,2-dimethylhexanenitrile
CID 106709964
2,2-dimethyl-6-[methyl(2,2,2-trifluoroethyl)amino]hexanenitrile
CID 106709854
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642
4-[2,2-dimethylpropyl(methyl)amino]butanoic acid
CID 58066360
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
2-[(5-cyano-5-methylhexyl)-(cyclopropylmethyl)amino]acetic acid
CID 106713165
4-[2-fluoroethyl(methyl)amino]butanoic acid
CID 80694935
4-[methyl-[3-methyl-3-(prop-2-enoylamino)butyl]amino]butanoic acid
CID 174687631
8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809
8-[4-hydroxybutyl(methyl)amino]octanoic acid
CID 170273810
2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
CID 106709869

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid (CID 106713187) is 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid is CN(CCCCC(C)(C)C#N)CCCC(=O)O.
What is the InChIKey of 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid?
The InChIKey is IFWPJTCWRPIZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,11-14)8-4-5-9-15(3)10-6-7-12(16)17/h4-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid?
4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid has a molecular weight of 240.35 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid is sourced from PubChem (CID 106713187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).