3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol

C8H21N3O3 — CID 15327768

IUPAC3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol
SMILESNCCNCCNC(CO)C(O)CO
InChIInChI=1S/C8H21N3O3/c9-1-2-10-3-4-11-7(5-12)8(14)6-13/h7-8,10-14H,1-6,9H2
InChIKeyPHXSDBDPHLCSKI-UHFFFAOYSA-N
MW207.27 g/mol
LogP-3.16
Rot. Bonds9

About 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol

3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol (PubChem CID 15327768) has the molecular formula C8H21N3O3 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol.

Molecular Properties

Compound Name3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol
PubChem CID15327768
Molecular FormulaC8H21N3O3
Molecular Weight207.27 g/mol
Exact Mass207.16
IUPAC Name3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol
SMILESNCCNCCNC(CO)C(O)CO
InChIInChI=1S/C8H21N3O3/c9-1-2-10-3-4-11-7(5-12)8(14)6-13/h7-8,10-14H,1-6,9H2
InChIKeyPHXSDBDPHLCSKI-UHFFFAOYSA-N
XLogP-3.16
TPSA110.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500207.27
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-[2-[[(2S,3R)-1,3,4-trihydroxybutan-2-yl]amino]ethylamino]butane-1,2,4-triol
CID 102066006
1-amino-2-(2-aminoethylamino)propane-1,3-diol
CID 91174752
1-(2-aminoethylamino)-4-[2-(2-aminoethylamino)ethylamino]butane-2,3-diol
CID 88677444
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol
CID 19827531
N'-[2-[2-[2-(propan-2-ylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 87748300
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
dioxidanium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);ethane-1,1,2,2-tetrol;nickel
CID 6398134
1-N-(2-aminoethyl)-1-N'-[2-(2-aminoethylamino)ethyl]ethane-1,1-diamine
CID 18468827
tris(2-(2-aminoethylamino)ethanol);propan-2-ol;titanium
CID 76711756
2-[2-(2-aminoethylamino)ethylamino]-2-butoxyethanol
CID 87840812

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol?
The IUPAC name of 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol (CID 15327768) is 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol.
What is the SMILES notation for 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol?
The canonical SMILES for 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol is NCCNCCNC(CO)C(O)CO.
What is the InChIKey of 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol?
The InChIKey is PHXSDBDPHLCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3O3/c9-1-2-10-3-4-11-7(5-12)8(14)6-13/h7-8,10-14H,1-6,9H2.
What are the key properties of 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol?
3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol has a molecular weight of 207.27 g/mol, XLogP of -3.16, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethylamino)ethylamino]butane-1,2,4-triol is sourced from PubChem (CID 15327768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).