[6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine

C23H36N4O3 — CID 145133902

IUPAC[6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine
SMILESCCC(C)COCc1cccc(CN)n1.NCc1cccc(COC2CCOC2)n1
InChIInChI=1S/C12H20N2O.C11H16N2O2/c1-3-10(2)8-15-9-12-6-4-5-11(7-13)14-12;12-6-9-2-1-3-10(13-9)7-15-11-4-5-14-8-11/h4-6,10H,3,7-9,13H2,1-2H3;1-3,11H,4-8,12H2
InChIKeyUHVFBZDITLVPCH-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.95
Rot. Bonds10

About [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine

[6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine (PubChem CID 145133902) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine
PubChem CID145133902
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name[6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine
SMILESCCC(C)COCc1cccc(CN)n1.NCc1cccc(COC2CCOC2)n1
InChIInChI=1S/C12H20N2O.C11H16N2O2/c1-3-10(2)8-15-9-12-6-4-5-11(7-13)14-12;12-6-9-2-1-3-10(13-9)7-15-11-4-5-14-8-11/h4-6,10H,3,7-9,13H2,1-2H3;1-3,11H,4-8,12H2
InChIKeyUHVFBZDITLVPCH-UHFFFAOYSA-N
XLogP2.95
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine?
The IUPAC name of [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine (CID 145133902) is [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine.
What is the SMILES notation for [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine?
The canonical SMILES for [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine is CCC(C)COCc1cccc(CN)n1.NCc1cccc(COC2CCOC2)n1.
What is the InChIKey of [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine?
The InChIKey is UHVFBZDITLVPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.C11H16N2O2/c1-3-10(2)8-15-9-12-6-4-5-11(7-13)14-12;12-6-9-2-1-3-10(13-9)7-15-11-4-5-14-8-11/h4-6,10H,3,7-9,13H2,1-2H3;1-3,11H,4-8,12H2.
What are the key properties of [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine?
[6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine has a molecular weight of 416.57 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylbutoxymethyl)-2-pyridinyl]methanamine;[6-(oxolan-3-yloxymethyl)-2-pyridinyl]methanamine is sourced from PubChem (CID 145133902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).