3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol

C9H21NO2 — CID 12728892

IUPAC3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol
SMILESCC(O)C(C)N(C)C(C)C(C)O
InChIInChI=1S/C9H21NO2/c1-6(8(3)11)10(5)7(2)9(4)12/h6-9,11-12H,1-5H3
InChIKeyQZDVHDUTPAHGBK-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.46
Rot. Bonds4

About 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol

3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol (PubChem CID 12728892) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol.

Molecular Properties

Compound Name3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol
PubChem CID12728892
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol
SMILESCC(O)C(C)N(C)C(C)C(C)O
InChIInChI=1S/C9H21NO2/c1-6(8(3)11)10(5)7(2)9(4)12/h6-9,11-12H,1-5H3
InChIKeyQZDVHDUTPAHGBK-UHFFFAOYSA-N
XLogP0.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol?
The IUPAC name of 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol (CID 12728892) is 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol.
What is the SMILES notation for 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol?
The canonical SMILES for 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol is CC(O)C(C)N(C)C(C)C(C)O.
What is the InChIKey of 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol?
The InChIKey is QZDVHDUTPAHGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-6(8(3)11)10(5)7(2)9(4)12/h6-9,11-12H,1-5H3.
What are the key properties of 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol?
3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol has a molecular weight of 175.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxybutan-2-yl(methyl)amino]butan-2-ol is sourced from PubChem (CID 12728892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).