2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol

C9H22N2O4 — CID 57004602

IUPAC2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)(CO)C(N)O
InChIInChI=1S/C9H22N2O4/c1-3-9(5-13,6-14)11-8(2,4-12)7(10)15/h7,11-15H,3-6,10H2,1-2H3
InChIKeyNQXHHICAJIFKHR-UHFFFAOYSA-N
MW222.28 g/mol
LogP-2.26
Rot. Bonds7

About 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol

2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 57004602) has the molecular formula C9H22N2O4 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID57004602
Molecular FormulaC9H22N2O4
Molecular Weight222.28 g/mol
Exact Mass222.16
IUPAC Name2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC(C)(CO)C(N)O
InChIInChI=1S/C9H22N2O4/c1-3-9(5-13,6-14)11-8(2,4-12)7(10)15/h7,11-15H,3-6,10H2,1-2H3
InChIKeyNQXHHICAJIFKHR-UHFFFAOYSA-N
XLogP-2.26
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.28
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 469995
2-[2-[[2-Hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]amino]ethylamino]-2-methyl-propane-1,3-diol
CID 469994
(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]-2-methylbutan-1-ol
CID 44447055
2-[(1-Amino-3-hydroxy-2-methylpropan-2-yl)amino]-2-methylpropane-1,3-diol
CID 18000625
(2S)-2-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]ethylamino]butan-1-ol
CID 44447041
4-Amino-3-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbutan-2-ol
CID 17799747
1-Amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 21087657
2-[2-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 22051438
2-Amino-1-(3-hydroxypropylamino)-2-methylpropane-1,3-diol
CID 22723559
1-Amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methylpropane-1,3-diol
CID 22759128
3-[(2-Aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol
CID 23460440
1-Amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
CID 54069004

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol (CID 57004602) is 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC(C)(CO)C(N)O.
What is the InChIKey of 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is NQXHHICAJIFKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O4/c1-3-9(5-13,6-14)11-8(2,4-12)7(10)15/h7,11-15H,3-6,10H2,1-2H3.
What are the key properties of 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 222.28 g/mol, XLogP of -2.26, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 57004602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).