3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol

C16H31NO4 — CID 106100762

IUPAC3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol
SMILESCCC1CCCCC1OCC(O)CNCC1(O)CCOC1
InChIInChI=1S/C16H31NO4/c1-2-13-5-3-4-6-15(13)21-10-14(18)9-17-11-16(19)7-8-20-12-16/h13-15,17-19H,2-12H2,1H3
InChIKeySWVFZQQIOGIQTN-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.07
Rot. Bonds8

About 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol

3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol (PubChem CID 106100762) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol
PubChem CID106100762
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol
SMILESCCC1CCCCC1OCC(O)CNCC1(O)CCOC1
InChIInChI=1S/C16H31NO4/c1-2-13-5-3-4-6-15(13)21-10-14(18)9-17-11-16(19)7-8-20-12-16/h13-15,17-19H,2-12H2,1H3
InChIKeySWVFZQQIOGIQTN-UHFFFAOYSA-N
XLogP1.07
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol (CID 106100762) is 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol is CCC1CCCCC1OCC(O)CNCC1(O)CCOC1.
What is the InChIKey of 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol?
The InChIKey is SWVFZQQIOGIQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-2-13-5-3-4-6-15(13)21-10-14(18)9-17-11-16(19)7-8-20-12-16/h13-15,17-19H,2-12H2,1H3.
What are the key properties of 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol?
3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol has a molecular weight of 301.43 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2-ethylcyclohexyl)oxy-2-hydroxypropyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106100762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).