2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol

C15H29NO — CID 81411398

IUPAC2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNCCC1=CCCCC1
InChIInChI=1S/C15H29NO/c1-3-15(4-2,13-17)12-16-11-10-14-8-6-5-7-9-14/h8,16-17H,3-7,9-13H2,1-2H3
InChIKeyYDZNAXXEGQFPEG-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.27
Rot. Bonds8

About 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol

2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol (PubChem CID 81411398) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol
PubChem CID81411398
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNCCC1=CCCCC1
InChIInChI=1S/C15H29NO/c1-3-15(4-2,13-17)12-16-11-10-14-8-6-5-7-9-14/h8,16-17H,3-7,9-13H2,1-2H3
InChIKeyYDZNAXXEGQFPEG-UHFFFAOYSA-N
XLogP3.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol (CID 81411398) is 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNCCC1=CCCCC1.
What is the InChIKey of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol?
The InChIKey is YDZNAXXEGQFPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-3-15(4-2,13-17)12-16-11-10-14-8-6-5-7-9-14/h8,16-17H,3-7,9-13H2,1-2H3.
What are the key properties of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol?
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol has a molecular weight of 239.40 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 81411398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).