1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol

C12H30N6O2 — CID 91102296

IUPAC1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol
SMILESCC(O)N1CNCCNCN(C(C)O)CNCCNC1
InChIInChI=1S/C12H30N6O2/c1-11(19)17-7-13-3-5-15-9-18(12(2)20)10-16-6-4-14-8-17/h11-16,19-20H,3-10H2,1-2H3
InChIKeyXIPDLMXXXFRCHN-UHFFFAOYSA-N
MW290.41 g/mol
LogP-2.53
Rot. Bonds2

About 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol

1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol (PubChem CID 91102296) has the molecular formula C12H30N6O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol.

Molecular Properties

Compound Name1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol
PubChem CID91102296
Molecular FormulaC12H30N6O2
Molecular Weight290.41 g/mol
Exact Mass290.24
IUPAC Name1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol
SMILESCC(O)N1CNCCNCN(C(C)O)CNCCNC1
InChIInChI=1S/C12H30N6O2/c1-11(19)17-7-13-3-5-15-9-18(12(2)20)10-16-6-4-14-8-17/h11-16,19-20H,3-10H2,1-2H3
InChIKeyXIPDLMXXXFRCHN-UHFFFAOYSA-N
XLogP-2.53
TPSA95.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3,10-Bis(2-hydroxyethyl)-1,3,5,8,10,12-hexaazacyclotetradecane
CID 6394558
1,3,5,8,10,12-Hexazacyclotetradecan-2-ol
CID 90889389
1,8-Di-hydroxylethyl-1,3,6,8,10,13-hexaazacyclotetradecane
CID 129723578
3,10-(alpha-Hydroxyethyl) 1,3,5,8,10,12-hexaza-cyclotetradecane
CID 129835259
1-[2-(2-Aminoethylamino)ethyl-(1-hydroxyethyl)amino]ethanol
CID 19091200
1-[2-[2-(2-Aminoethylamino)ethylamino]ethyl-(1-hydroxyethyl)amino]ethanol
CID 19782324
1-[1-[Bis[1-(1-hydroxyethylamino)ethyl]amino]ethylamino]ethanol
CID 20078745
1-[Bis(1-hydroxyethylamino)methylamino]ethanol
CID 20089721
1-[1-(Diethylamino)ethylamino]ethanol
CID 20194330
2-[[1-(2-Hydroxyethylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]amino]ethanol
CID 20293925
1-[2-[2-(2-Aminoethylamino)ethyl-(1-hydroxyethyl)amino]ethylamino]ethanol
CID 20310767
3-[2-(2-Aminoethylamino)ethylamino]-3-(dimethylamino)propan-1-ol
CID 21881621

Frequently Asked Questions

What is the IUPAC name of 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol?
The IUPAC name of 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol (CID 91102296) is 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol.
What is the SMILES notation for 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol?
The canonical SMILES for 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol is CC(O)N1CNCCNCN(C(C)O)CNCCNC1.
What is the InChIKey of 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol?
The InChIKey is XIPDLMXXXFRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N6O2/c1-11(19)17-7-13-3-5-15-9-18(12(2)20)10-16-6-4-14-8-17/h11-16,19-20H,3-10H2,1-2H3.
What are the key properties of 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol?
1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol has a molecular weight of 290.41 g/mol, XLogP of -2.53, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(1-hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol is sourced from PubChem (CID 91102296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).