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

C15H27NO2 — CID 82328145

IUPAC3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid
SMILESCCCN(CCC1=CCCCC1)CC(C)C(=O)O
InChIInChI=1S/C15H27NO2/c1-3-10-16(12-13(2)15(17)18)11-9-14-7-5-4-6-8-14/h7,13H,3-6,8-12H2,1-2H3,(H,17,18)
InChIKeyUKRXYVHEXMRGKT-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.31
Rot. Bonds8

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

3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid (PubChem CID 82328145) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid
PubChem CID82328145
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid
SMILESCCCN(CCC1=CCCCC1)CC(C)C(=O)O
InChIInChI=1S/C15H27NO2/c1-3-10-16(12-13(2)15(17)18)11-9-14-7-5-4-6-8-14/h7,13H,3-6,8-12H2,1-2H3,(H,17,18)
InChIKeyUKRXYVHEXMRGKT-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl-pentylamino]-2-methylpropanoic acid
CID 82328340
3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330297
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid
CID 82323648
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N-(3,3-diphenylpropyl)propane-1,2-diamine
CID 22315752
3-[2-(cyclohexen-1-yl)ethyl-pentanoylamino]propanoic acid
CID 82323533
1-(cyclohexen-1-yl)-3-methylpentan-2-one
CID 116659851
1-(3,4-dimethylpent-4-enyl)cyclohexene
CID 143128247
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 106178518
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid
CID 107856061

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid (CID 82328145) is 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid is CCCN(CCC1=CCCCC1)CC(C)C(=O)O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid?
The InChIKey is UKRXYVHEXMRGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-10-16(12-13(2)15(17)18)11-9-14-7-5-4-6-8-14/h7,13H,3-6,8-12H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid?
3-[2-(cyclohexen-1-yl)ethyl-propylamino]-2-methylpropanoic acid has a molecular weight of 253.39 g/mol, XLogP of 3.31, 8 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-propylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82328145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).