1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol

C18H46N2O2 — CID 166075862

IUPAC1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol
SMILESCC.CC.CC.CCC(O)CN(C)C.CN1CCC(O)CC1
InChIInChI=1S/C6H13NO.C6H15NO.3C2H6/c1-7-4-2-6(8)3-5-7;1-4-6(8)5-7(2)3;3*1-2/h6,8H,2-5H2,1H3;6,8H,4-5H2,1-3H3;3*1-2H3
InChIKeyKOOWAQYAXJLKLB-UHFFFAOYSA-N
MW322.58 g/mol
LogP3.47
Rot. Bonds3

About 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol

1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol (PubChem CID 166075862) has the molecular formula C18H46N2O2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol
PubChem CID166075862
Molecular FormulaC18H46N2O2
Molecular Weight322.58 g/mol
Exact Mass322.36
IUPAC Name1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol
SMILESCC.CC.CC.CCC(O)CN(C)C.CN1CCC(O)CC1
InChIInChI=1S/C6H13NO.C6H15NO.3C2H6/c1-7-4-2-6(8)3-5-7;1-4-6(8)5-7(2)3;3*1-2/h6,8H,2-5H2,1H3;6,8H,4-5H2,1-3H3;3*1-2H3
InChIKeyKOOWAQYAXJLKLB-UHFFFAOYSA-N
XLogP3.47
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol?
The IUPAC name of 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol (CID 166075862) is 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol.
What is the SMILES notation for 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol?
The canonical SMILES for 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol is CC.CC.CC.CCC(O)CN(C)C.CN1CCC(O)CC1.
What is the InChIKey of 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol?
The InChIKey is KOOWAQYAXJLKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C6H15NO.3C2H6/c1-7-4-2-6(8)3-5-7;1-4-6(8)5-7(2)3;3*1-2/h6,8H,2-5H2,1H3;6,8H,4-5H2,1-3H3;3*1-2H3.
What are the key properties of 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol?
1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol has a molecular weight of 322.58 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)butan-2-ol;ethane;1-methylpiperidin-4-ol is sourced from PubChem (CID 166075862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).