2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol

C9H22N2O4 — CID 57286378

IUPAC2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(N)(CO)C(O)N(C(C)O)C(C)O
InChIInChI=1S/C9H22N2O4/c1-4-9(10,5-12)8(15)11(6(2)13)7(3)14/h6-8,12-15H,4-5,10H2,1-3H3
InChIKeyDYUMVEUGZUNVRR-UHFFFAOYSA-N
MW222.28 g/mol
LogP-1.62
Rot. Bonds6

About 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol

2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol (PubChem CID 57286378) has the molecular formula C9H22N2O4 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol
PubChem CID57286378
Molecular FormulaC9H22N2O4
Molecular Weight222.28 g/mol
Exact Mass222.16
IUPAC Name2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(N)(CO)C(O)N(C(C)O)C(C)O
InChIInChI=1S/C9H22N2O4/c1-4-9(10,5-12)8(15)11(6(2)13)7(3)14/h6-8,12-15H,4-5,10H2,1-3H3
InChIKeyDYUMVEUGZUNVRR-UHFFFAOYSA-N
XLogP-1.62
TPSA110.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
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 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol (CID 57286378) is 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol is CCC(N)(CO)C(O)N(C(C)O)C(C)O.
What is the InChIKey of 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is DYUMVEUGZUNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O4/c1-4-9(10,5-12)8(15)11(6(2)13)7(3)14/h6-8,12-15H,4-5,10H2,1-3H3.
What are the key properties of 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol?
2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 222.28 g/mol, XLogP of -1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 57286378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).