4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol

C17H35NO3 — CID 106146851

IUPAC4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol
SMILESCCC1CCCCC1OCC(O)CNCC(C)(C)CCO
InChIInChI=1S/C17H35NO3/c1-4-14-7-5-6-8-16(14)21-12-15(20)11-18-13-17(2,3)9-10-19/h14-16,18-20H,4-13H2,1-3H3
InChIKeyHLWVPLRBVMMJAQ-UHFFFAOYSA-N
MW301.47 g/mol
LogP2.33
Rot. Bonds10

About 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol

4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 106146851) has the molecular formula C17H35NO3 and a molecular weight of 301.47 g/mol. Its IUPAC name is 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol
PubChem CID106146851
Molecular FormulaC17H35NO3
Molecular Weight301.47 g/mol
Exact Mass301.26
IUPAC Name4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol
SMILESCCC1CCCCC1OCC(O)CNCC(C)(C)CCO
InChIInChI=1S/C17H35NO3/c1-4-14-7-5-6-8-16(14)21-12-15(20)11-18-13-17(2,3)9-10-19/h14-16,18-20H,4-13H2,1-3H3
InChIKeyHLWVPLRBVMMJAQ-UHFFFAOYSA-N
XLogP2.33
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol (CID 106146851) is 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol is CCC1CCCCC1OCC(O)CNCC(C)(C)CCO.
What is the InChIKey of 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol?
The InChIKey is HLWVPLRBVMMJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO3/c1-4-14-7-5-6-8-16(14)21-12-15(20)11-18-13-17(2,3)9-10-19/h14-16,18-20H,4-13H2,1-3H3.
What are the key properties of 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol?
4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 301.47 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 106146851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).