ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate

C14H27NO2 — CID 64580844

IUPACethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate
SMILESCCOC(=O)CCCNC1C(C)CCCC1C
InChIInChI=1S/C14H27NO2/c1-4-17-13(16)9-6-10-15-14-11(2)7-5-8-12(14)3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyVBPVSTNXPAZYRE-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.74
Rot. Bonds6

About ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate

ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate (PubChem CID 64580844) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate
PubChem CID64580844
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate
SMILESCCOC(=O)CCCNC1C(C)CCCC1C
InChIInChI=1S/C14H27NO2/c1-4-17-13(16)9-6-10-15-14-11(2)7-5-8-12(14)3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyVBPVSTNXPAZYRE-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-ethylcyclohexyl)amino]butanoate
CID 64580465
ethyl 3-(2-methylcyclopentyl)propanoate
CID 21041510
ethyl 4-[[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]butanoate
CID 60661333
ethyl 4-(azepan-4-ylamino)butanoate
CID 103982256
ethyl 4-[2-[[(2R,6R)-2,6-dimethylcyclohexyl]amino]acetyl]piperazine-1-carboxylate
CID 97258451
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 4-(2,6-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 63282257
ethyl 3-(cyclododecylamino)propanoate
CID 63476894
ethyl 2-[(2,6-dimethylcyclohexyl)amino]propanoate
CID 61498288
diethyl hexanedioate
CID 160747628
ethyl 4-[(2-piperidin-2-ylcyclohexyl)amino]butanoate
CID 79541683
ethyl 4-(6-bicyclo[3.2.0]hept-3-enylamino)butanoate
CID 64577755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate (CID 64580844) is ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate is CCOC(=O)CCCNC1C(C)CCCC1C.
What is the InChIKey of ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate?
The InChIKey is VBPVSTNXPAZYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-17-13(16)9-6-10-15-14-11(2)7-5-8-12(14)3/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate?
ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate has a molecular weight of 241.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate is sourced from PubChem (CID 64580844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).