(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride

C8H20Cl2N2O3 — CID 173041464

IUPAC(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
SMILESC=C(C)C(=O)OC(C)C(C)(N)O.Cl.Cl.N
InChIInChI=1S/C8H15NO3.2ClH.H3N/c1-5(2)7(10)12-6(3)8(4,9)11;;;/h6,11H,1,9H2,2-4H3;2*1H;1H3
InChIKeyODZTZLCQOVVKBF-UHFFFAOYSA-N
MW263.17 g/mol
LogP1.17
Rot. Bonds3

About (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride

(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride (PubChem CID 173041464) has the molecular formula C8H20Cl2N2O3 and a molecular weight of 263.17 g/mol. Its IUPAC name is (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride.

Molecular Properties

Compound Name(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
PubChem CID173041464
Molecular FormulaC8H20Cl2N2O3
Molecular Weight263.17 g/mol
Exact Mass262.09
IUPAC Name(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
SMILESC=C(C)C(=O)OC(C)C(C)(N)O.Cl.Cl.N
InChIInChI=1S/C8H15NO3.2ClH.H3N/c1-5(2)7(10)12-6(3)8(4,9)11;;;/h6,11H,1,9H2,2-4H3;2*1H;1H3
InChIKeyODZTZLCQOVVKBF-UHFFFAOYSA-N
XLogP1.17
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
diaminomethyl 2-methylprop-2-enoate
CID 18522879
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
CID 89484769
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174390329
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride?
The IUPAC name of (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride (CID 173041464) is (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride.
What is the SMILES notation for (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride?
The canonical SMILES for (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride is C=C(C)C(=O)OC(C)C(C)(N)O.Cl.Cl.N.
What is the InChIKey of (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride?
The InChIKey is ODZTZLCQOVVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3.2ClH.H3N/c1-5(2)7(10)12-6(3)8(4,9)11;;;/h6,11H,1,9H2,2-4H3;2*1H;1H3.
What are the key properties of (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride?
(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride has a molecular weight of 263.17 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride is sourced from PubChem (CID 173041464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).