2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane

C15H36N2O4 — CID 161433654

IUPAC2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane
SMILESC.CCCCCC(OCC(C)(N)CO)OCC(C)(N)CO
InChIInChI=1S/C14H32N2O4.CH4/c1-4-5-6-7-12(19-10-13(2,15)8-17)20-11-14(3,16)9-18;/h12,17-18H,4-11,15-16H2,1-3H3;1H4
InChIKeyVYIUIDYJUHISSP-UHFFFAOYSA-N
MW308.46 g/mol
LogP0.98
Rot. Bonds12

About 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane

2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane (PubChem CID 161433654) has the molecular formula C15H36N2O4 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane.

Molecular Properties

Compound Name2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane
PubChem CID161433654
Molecular FormulaC15H36N2O4
Molecular Weight308.46 g/mol
Exact Mass308.27
IUPAC Name2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane
SMILESC.CCCCCC(OCC(C)(N)CO)OCC(C)(N)CO
InChIInChI=1S/C14H32N2O4.CH4/c1-4-5-6-7-12(19-10-13(2,15)8-17)20-11-14(3,16)9-18;/h12,17-18H,4-11,15-16H2,1-3H3;1H4
InChIKeyVYIUIDYJUHISSP-UHFFFAOYSA-N
XLogP0.98
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-3-octoxypropan-1-ol
CID 64811655
2-amino-2-methylhexadecan-1-ol
CID 87201246
(2R)-2-amino-2-methylhexan-1-ol
CID 55277892
2-amino-2-methyl-3-(2-methylpentoxy)propan-1-ol
CID 103286036
1,1-dibutoxyoctane
CID 54557001
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
CID 23193769
1-ethoxyhexyl 2-sulfanylheptanoate
CID 18962164
2-amino-3-octan-2-yloxy-2-phenylpropan-1-ol
CID 64809795
2-amino-2-methyl-6-pentan-2-yloxyhexan-1-ol
CID 102988227
[2-(hydroxymethyl)-3-(2-hydroxyoctanoyloxy)-2-methylpropyl] 2-hydroxyoctanoate
CID 101287127
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
1,1-dihydroperoxydecane
CID 54541536

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane?
The IUPAC name of 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane (CID 161433654) is 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane.
What is the SMILES notation for 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane?
The canonical SMILES for 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane is C.CCCCCC(OCC(C)(N)CO)OCC(C)(N)CO.
What is the InChIKey of 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane?
The InChIKey is VYIUIDYJUHISSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O4.CH4/c1-4-5-6-7-12(19-10-13(2,15)8-17)20-11-14(3,16)9-18;/h12,17-18H,4-11,15-16H2,1-3H3;1H4.
What are the key properties of 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane?
2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane has a molecular weight of 308.46 g/mol, XLogP of 0.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(2-amino-3-hydroxy-2-methylpropoxy)hexoxy]-2-methylpropan-1-ol;methane is sourced from PubChem (CID 161433654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).