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

C9H22N2O4 — CID 54069004

IUPAC1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(NC(C)(CO)CO)C(N)O
InChIInChI=1S/C9H22N2O4/c1-3-9(6-14,7(10)15)11-8(2,4-12)5-13/h7,11-15H,3-6,10H2,1-2H3
InChIKeyMFAZFVIEBXHKKF-UHFFFAOYSA-N
MW222.28 g/mol
LogP-2.26
Rot. Bonds7

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

1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 54069004) has the molecular formula C9H22N2O4 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID54069004
Molecular FormulaC9H22N2O4
Molecular Weight222.28 g/mol
Exact Mass222.16
IUPAC Name1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(NC(C)(CO)CO)C(N)O
InChIInChI=1S/C9H22N2O4/c1-3-9(6-14,7(10)15)11-8(2,4-12)5-13/h7,11-15H,3-6,10H2,1-2H3
InChIKeyMFAZFVIEBXHKKF-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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol (CID 54069004) is 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(NC(C)(CO)CO)C(N)O.
What is the InChIKey of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is MFAZFVIEBXHKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O4/c1-3-9(6-14,7(10)15)11-8(2,4-12)5-13/h7,11-15H,3-6,10H2,1-2H3.
What are the key properties of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol?
1-amino-2-[(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 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 54069004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).