3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine

C13H23N3O — CID 116877174

IUPAC3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine
SMILESCC(C)(CCN)c1ncc(C2CCOCC2)[nH]1
InChIInChI=1S/C13H23N3O/c1-13(2,5-6-14)12-15-9-11(16-12)10-3-7-17-8-4-10/h9-10H,3-8,14H2,1-2H3,(H,15,16)
InChIKeyXCCWOUGBEFBDIQ-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.93
Rot. Bonds4

About 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine

3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine (PubChem CID 116877174) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine
PubChem CID116877174
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine
SMILESCC(C)(CCN)c1ncc(C2CCOCC2)[nH]1
InChIInChI=1S/C13H23N3O/c1-13(2,5-6-14)12-15-9-11(16-12)10-3-7-17-8-4-10/h9-10H,3-8,14H2,1-2H3,(H,15,16)
InChIKeyXCCWOUGBEFBDIQ-UHFFFAOYSA-N
XLogP1.93
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine (CID 116877174) is 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine is CC(C)(CCN)c1ncc(C2CCOCC2)[nH]1.
What is the InChIKey of 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is XCCWOUGBEFBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2,5-6-14)12-15-9-11(16-12)10-3-7-17-8-4-10/h9-10H,3-8,14H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine?
3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 237.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[5-(oxan-4-yl)-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 116877174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).