ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate

C13H23NO2 — CID 103276524

IUPACethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate
SMILESCCOC(=O)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)9-14-8-12-6-10(2)5-11(3)7-12/h5,10,12,14H,4,6-9H2,1-3H3
InChIKeyZYWAUUKDKUSGEW-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.13
Rot. Bonds5

About ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate

ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate (PubChem CID 103276524) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate
PubChem CID103276524
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate
SMILESCCOC(=O)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)9-14-8-12-6-10(2)5-11(3)7-12/h5,10,12,14H,4,6-9H2,1-3H3
InChIKeyZYWAUUKDKUSGEW-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.13
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

2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetic acid
CID 103276172
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103277043
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
1-cyclobutyl-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]methanamine
CID 103276186
2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine
CID 103277074
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 103277041
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]oxyacetamide
CID 103277030
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]ethanesulfonamide
CID 103276204
methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate
CID 103276353
ethyl 2-[(4-ethylcyclohexyl)methylamino]acetate
CID 55025429
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 103277162
1-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-ethylpentan-2-ol
CID 114168296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate?
The IUPAC name of ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate (CID 103276524) is ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate is CCOC(=O)CNCC1CC(C)=CC(C)C1.
What is the InChIKey of ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate?
The InChIKey is ZYWAUUKDKUSGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-16-13(15)9-14-8-12-6-10(2)5-11(3)7-12/h5,10,12,14H,4,6-9H2,1-3H3.
What are the key properties of ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate?
ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate has a molecular weight of 225.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetate is sourced from PubChem (CID 103276524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).