2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol

C11H23NO2 — CID 96980456

IUPAC2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol
SMILESCC[C@@H]1CCCC[C@H]1NC(CO)CO
InChIInChI=1S/C11H23NO2/c1-2-9-5-3-4-6-11(9)12-10(7-13)8-14/h9-14H,2-8H2,1H3/t9-,11-/m1/s1
InChIKeyMBKDPFWDEKGFCY-MWLCHTKSSA-N
MW201.31 g/mol
LogP0.90
Rot. Bonds5

About 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol

2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol (PubChem CID 96980456) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol
PubChem CID96980456
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol
SMILESCC[C@@H]1CCCC[C@H]1NC(CO)CO
InChIInChI=1S/C11H23NO2/c1-2-9-5-3-4-6-11(9)12-10(7-13)8-14/h9-14H,2-8H2,1H3/t9-,11-/m1/s1
InChIKeyMBKDPFWDEKGFCY-MWLCHTKSSA-N
XLogP0.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol (CID 96980456) is 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol is CC[C@@H]1CCCC[C@H]1NC(CO)CO.
What is the InChIKey of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol?
The InChIKey is MBKDPFWDEKGFCY-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H23NO2/c1-2-9-5-3-4-6-11(9)12-10(7-13)8-14/h9-14H,2-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol?
2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol has a molecular weight of 201.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-ethylcyclohexyl]amino]propane-1,3-diol is sourced from PubChem (CID 96980456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).