6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid

C13H24N2O2 — CID 65287350

IUPAC6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid
SMILESCC(CCNCCC(C)(C)C#N)CCC(=O)O
InChIInChI=1S/C13H24N2O2/c1-11(4-5-12(16)17)6-8-15-9-7-13(2,3)10-14/h11,15H,4-9H2,1-3H3,(H,16,17)
InChIKeyJIPHTKUYVHNIFL-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.41
Rot. Bonds9

About 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid

6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid (PubChem CID 65287350) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid
PubChem CID65287350
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid
SMILESCC(CCNCCC(C)(C)C#N)CCC(=O)O
InChIInChI=1S/C13H24N2O2/c1-11(4-5-12(16)17)6-8-15-9-7-13(2,3)10-14/h11,15H,4-9H2,1-3H3,(H,16,17)
InChIKeyJIPHTKUYVHNIFL-UHFFFAOYSA-N
XLogP2.41
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-(2-sulfamoylethylamino)hexanoic acid
CID 114385390
4-cyanopentanoic acid;2-methylpropan-2-ol
CID 161310964
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
CID 65289786
6-[(2-amino-2-methylbutanoyl)amino]-4-methylhexanoic acid
CID 79812135
4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
CID 65287842
6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289945
6-[(3,5-dimethylcyclohexyl)amino]-4-methylhexanoic acid
CID 65289656
6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
CID 114016724
2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
CID 106428735
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
4-(hexylamino)-2,2-dimethylbutanenitrile
CID 65253637

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid?
The IUPAC name of 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid (CID 65287350) is 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid is CC(CCNCCC(C)(C)C#N)CCC(=O)O.
What is the InChIKey of 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid?
The InChIKey is JIPHTKUYVHNIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-11(4-5-12(16)17)6-8-15-9-7-13(2,3)10-14/h11,15H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid?
6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid has a molecular weight of 240.35 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid is sourced from PubChem (CID 65287350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).