2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid

C13H23NO2 — CID 79285353

IUPAC2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CC(C)CCC1C
InChIInChI=1S/C13H23NO2/c1-4-7-14(9-13(15)16)12-8-10(2)5-6-11(12)3/h4,10-12H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyKMFPIYYKTSMCBD-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.38
Rot. Bonds5

About 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid

2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid (PubChem CID 79285353) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
PubChem CID79285353
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CC(C)CCC1C
InChIInChI=1S/C13H23NO2/c1-4-7-14(9-13(15)16)12-8-10(2)5-6-11(12)3/h4,10-12H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyKMFPIYYKTSMCBD-UHFFFAOYSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.38
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

2-[(5-methyl-2-propan-2-ylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285316
2-[(2-methylcyclopentanecarbonyl)-prop-2-enylamino]acetic acid
CID 107175695
2-[(2-hydroxycycloheptyl)-prop-2-enylamino]acetic acid
CID 79275648
2-[(2-methoxycyclohexyl)-prop-2-enylamino]acetic acid
CID 106874536
2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285257
2-[1-azabicyclo[3.2.1]octan-4-yl(prop-2-enyl)amino]acetic acid
CID 105366214
3-[cyclopropyl-(2,5-dimethylcyclohexyl)amino]propanoic acid
CID 65054451
2-[bis(prop-2-enyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390269
2-[[cyclopropyl(propyl)carbamoyl]-prop-2-enylamino]acetic acid
CID 79276905
2-[(3-methylcyclopentyl)-(2-methylpropyl)amino]acetic acid
CID 65064148
2-[ethyl-(2-methylcyclohexyl)amino]acetic acid
CID 65063082
2-[(2,5-dimethylcyclohexyl)-methylamino]-2-methylpropanoic acid
CID 65061140

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid (CID 79285353) is 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C1CC(C)CCC1C.
What is the InChIKey of 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
The InChIKey is KMFPIYYKTSMCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-7-14(9-13(15)16)12-8-10(2)5-6-11(12)3/h4,10-12H,1,5-9H2,2-3H3,(H,15,16).
What are the key properties of 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid has a molecular weight of 225.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).