4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine

C30H44N8O2 — CID 44889886

IUPAC4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine
SMILESCC(C)CC(N1CCOCC1)n1nc2ccccc2n1.CC(C)CC(N1CCOCC1)n1nnc2ccccc21
InChIInChI=1S/2C15H22N4O/c1-12(2)11-15(18-7-9-20-10-8-18)19-14-6-4-3-5-13(14)16-17-19;1-12(2)11-15(18-7-9-20-10-8-18)19-16-13-5-3-4-6-14(13)17-19/h2*3-6,12,15H,7-11H2,1-2H3
InChIKeyVEGSMZYTWYNFSB-UHFFFAOYSA-N
MW548.74 g/mol
LogP4.62
Rot. Bonds8

About 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine

4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine (PubChem CID 44889886) has the molecular formula C30H44N8O2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine.

Molecular Properties

Compound Name4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine
PubChem CID44889886
Molecular FormulaC30H44N8O2
Molecular Weight548.74 g/mol
Exact Mass548.36
IUPAC Name4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine
SMILESCC(C)CC(N1CCOCC1)n1nc2ccccc2n1.CC(C)CC(N1CCOCC1)n1nnc2ccccc21
InChIInChI=1S/2C15H22N4O/c1-12(2)11-15(18-7-9-20-10-8-18)19-14-6-4-3-5-13(14)16-17-19;1-12(2)11-15(18-7-9-20-10-8-18)19-16-13-5-3-4-6-14(13)17-19/h2*3-6,12,15H,7-11H2,1-2H3
InChIKeyVEGSMZYTWYNFSB-UHFFFAOYSA-N
XLogP4.62
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.74
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine?
The IUPAC name of 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine (CID 44889886) is 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine.
What is the SMILES notation for 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine?
The canonical SMILES for 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine is CC(C)CC(N1CCOCC1)n1nc2ccccc2n1.CC(C)CC(N1CCOCC1)n1nnc2ccccc21.
What is the InChIKey of 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine?
The InChIKey is VEGSMZYTWYNFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22N4O/c1-12(2)11-15(18-7-9-20-10-8-18)19-14-6-4-3-5-13(14)16-17-19;1-12(2)11-15(18-7-9-20-10-8-18)19-16-13-5-3-4-6-14(13)17-19/h2*3-6,12,15H,7-11H2,1-2H3.
What are the key properties of 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine?
4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine has a molecular weight of 548.74 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzotriazol-1-yl)-3-methylbutyl]morpholine;4-[1-(benzotriazol-2-yl)-3-methylbutyl]morpholine is sourced from PubChem (CID 44889886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).