1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol

C16H34N2O2 — CID 3020474

IUPAC1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol
SMILESCC(O)CNCC1(C)CC(NCC(C)O)CC(C)(C)C1
InChIInChI=1S/C16H34N2O2/c1-12(19)8-17-11-16(5)7-14(18-9-13(2)20)6-15(3,4)10-16/h12-14,17-20H,6-11H2,1-5H3
InChIKeyJTURHGQTASTBFY-UHFFFAOYSA-N
MW286.46 g/mol
LogP1.51
Rot. Bonds7

About 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol

1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol (PubChem CID 3020474) has the molecular formula C16H34N2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol
PubChem CID3020474
Molecular FormulaC16H34N2O2
Molecular Weight286.46 g/mol
Exact Mass286.26
IUPAC Name1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol
SMILESCC(O)CNCC1(C)CC(NCC(C)O)CC(C)(C)C1
InChIInChI=1S/C16H34N2O2/c1-12(19)8-17-11-16(5)7-14(18-9-13(2)20)6-15(3,4)10-16/h12-14,17-20H,6-11H2,1-5H3
InChIKeyJTURHGQTASTBFY-UHFFFAOYSA-N
XLogP1.51
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol?
The IUPAC name of 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol (CID 3020474) is 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol?
The canonical SMILES for 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol is CC(O)CNCC1(C)CC(NCC(C)O)CC(C)(C)C1.
What is the InChIKey of 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol?
The InChIKey is JTURHGQTASTBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2/c1-12(19)8-17-11-16(5)7-14(18-9-13(2)20)6-15(3,4)10-16/h12-14,17-20H,6-11H2,1-5H3.
What are the key properties of 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol?
1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol has a molecular weight of 286.46 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-hydroxypropylamino)-1,3,3-trimethylcyclohexyl]methylamino]propan-2-ol is sourced from PubChem (CID 3020474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).