1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol

C9H22N2O3 — CID 57193948

IUPAC1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol
SMILESCCC(CO)(NC(C)(C)CO)C(N)O
InChIInChI=1S/C9H22N2O3/c1-4-9(6-13,7(10)14)11-8(2,3)5-12/h7,11-14H,4-6,10H2,1-3H3
InChIKeyVVCANCQBXJUDIK-UHFFFAOYSA-N
MW206.29 g/mol
LogP-1.23
Rot. Bonds6

About 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol

1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol (PubChem CID 57193948) has the molecular formula C9H22N2O3 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol
PubChem CID57193948
Molecular FormulaC9H22N2O3
Molecular Weight206.29 g/mol
Exact Mass206.16
IUPAC Name1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol
SMILESCCC(CO)(NC(C)(C)CO)C(N)O
InChIInChI=1S/C9H22N2O3/c1-4-9(6-13,7(10)14)11-8(2,3)5-12/h7,11-14H,4-6,10H2,1-3H3
InChIKeyVVCANCQBXJUDIK-UHFFFAOYSA-N
XLogP-1.23
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-(Butylamino)-2-ethylpropane-1,3-diol
CID 21452279
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
3-Amino-2-(1-hydroxybutan-2-ylamino)-2-methylpropan-1-ol
CID 54495668
2-[(1-Amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
CID 57004602

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol?
The IUPAC name of 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol (CID 57193948) is 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol.
What is the SMILES notation for 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol?
The canonical SMILES for 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol is CCC(CO)(NC(C)(C)CO)C(N)O.
What is the InChIKey of 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol?
The InChIKey is VVCANCQBXJUDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2O3/c1-4-9(6-13,7(10)14)11-8(2,3)5-12/h7,11-14H,4-6,10H2,1-3H3.
What are the key properties of 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol?
1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol has a molecular weight of 206.29 g/mol, XLogP of -1.23, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol is sourced from PubChem (CID 57193948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).