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

C16H30N2O2 — CID 82330297

IUPAC3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCC1=CCCCC1)CCN(C)C)C(=O)O
InChIInChI=1S/C16H30N2O2/c1-14(16(19)20)13-18(12-11-17(2)3)10-9-15-7-5-4-6-8-15/h7,14H,4-6,8-13H2,1-3H3,(H,19,20)
InChIKeyXVOKMMKPYWUGIV-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.46
Rot. Bonds9

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

3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid (PubChem CID 82330297) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
PubChem CID82330297
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCC(CN(CCC1=CCCCC1)CCN(C)C)C(=O)O
InChIInChI=1S/C16H30N2O2/c1-14(16(19)20)13-18(12-11-17(2)3)10-9-15-7-5-4-6-8-15/h7,14H,4-6,8-13H2,1-3H3,(H,19,20)
InChIKeyXVOKMMKPYWUGIV-UHFFFAOYSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-pentylamino]-2-methylpropanoic acid
CID 82328340
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442
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-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330005
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
2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 113149104
2-methyl-3-[2-methylpropyl(2-phenylethyl)amino]propanoic acid
CID 82328998

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid (CID 82330297) is 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid is CC(CN(CCC1=CCCCC1)CCN(C)C)C(=O)O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is XVOKMMKPYWUGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-14(16(19)20)13-18(12-11-17(2)3)10-9-15-7-5-4-6-8-15/h7,14H,4-6,8-13H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 282.43 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82330297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).