2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol

C9H26N6O — CID 90902396

IUPAC2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol
SMILESCNC(CN(CCO)C(N)CN)(NC)NC
InChIInChI=1S/C9H26N6O/c1-12-9(13-2,14-3)7-15(4-5-16)8(11)6-10/h8,12-14,16H,4-7,10-11H2,1-3H3
InChIKeyYRVOWXMYPJPBMM-UHFFFAOYSA-N
MW234.35 g/mol
LogP-3.16
Rot. Bonds9

About 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol

2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol (PubChem CID 90902396) has the molecular formula C9H26N6O and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol
PubChem CID90902396
Molecular FormulaC9H26N6O
Molecular Weight234.35 g/mol
Exact Mass234.22
IUPAC Name2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol
SMILESCNC(CN(CCO)C(N)CN)(NC)NC
InChIInChI=1S/C9H26N6O/c1-12-9(13-2,14-3)7-15(4-5-16)8(11)6-10/h8,12-14,16H,4-7,10-11H2,1-3H3
InChIKeyYRVOWXMYPJPBMM-UHFFFAOYSA-N
XLogP-3.16
TPSA111.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.35
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-((2-(Diethylamino)ethyl)amino)ethanol
CID 98797
2-((2-(Dimethylamino)ethyl)amino)ethanol
CID 546919
2-(1,4,7,10-Tetraazacyclododecan-1-yl)ethan-1-ol
CID 12963738
b-(N,N-diethylamino)ethanolamine
CID 18921421
1-(2-OHEt)-2-Me imidazoline HCL
CID 54249720
14-Amino-3,6,9,12-tetraazatetradecan-1-ol
CID 76945
2-[2-[(1-Amino-2-fluoropropyl)-ethylamino]ethylamino]ethanol
CID 143969007
3,10-Bis(2-hydroxyethyl)-1,3,5,8,10,12-hexaazacyclotetradecane
CID 6394558
3-Hydroxyethyl-1,3,5,8,12-pentaazacyclotetradecane
CID 11081665
1-[10-(1-Hydroxyethyl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]ethanol
CID 91102296
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

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol?
The IUPAC name of 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol (CID 90902396) is 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol.
What is the SMILES notation for 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol?
The canonical SMILES for 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol is CNC(CN(CCO)C(N)CN)(NC)NC.
What is the InChIKey of 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol?
The InChIKey is YRVOWXMYPJPBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H26N6O/c1-12-9(13-2,14-3)7-15(4-5-16)8(11)6-10/h8,12-14,16H,4-7,10-11H2,1-3H3.
What are the key properties of 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol?
2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol has a molecular weight of 234.35 g/mol, XLogP of -3.16, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-diaminoethyl-[2,2,2-tris(methylamino)ethyl]amino]ethanol is sourced from PubChem (CID 90902396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).