3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid

C17H31NO2 — CID 82328340

IUPAC3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid
SMILESCCCCCN(CCC1=CCCCC1)CC(C)C(=O)O
InChIInChI=1S/C17H31NO2/c1-3-4-8-12-18(14-15(2)17(19)20)13-11-16-9-6-5-7-10-16/h9,15H,3-8,10-14H2,1-2H3,(H,19,20)
InChIKeyMMNIAFOGDQGFND-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.09
Rot. Bonds10

About 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid

3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid (PubChem CID 82328340) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid
PubChem CID82328340
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid
SMILESCCCCCN(CCC1=CCCCC1)CC(C)C(=O)O
InChIInChI=1S/C17H31NO2/c1-3-4-8-12-18(14-15(2)17(19)20)13-11-16-9-6-5-7-10-16/h9,15H,3-8,10-14H2,1-2H3,(H,19,20)
InChIKeyMMNIAFOGDQGFND-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid
CID 82328145
3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330297
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid
CID 82323533
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
1-octylcyclohexene
CID 519088
1-pentylcyclododecene
CID 150654776
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N-(3,3-diphenylpropyl)propane-1,2-diamine
CID 22315752
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82328417

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid (CID 82328340) is 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid is CCCCCN(CCC1=CCCCC1)CC(C)C(=O)O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid?
The InChIKey is MMNIAFOGDQGFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-3-4-8-12-18(14-15(2)17(19)20)13-11-16-9-6-5-7-10-16/h9,15H,3-8,10-14H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid?
3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid has a molecular weight of 281.44 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82328340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).