4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine

C17H23BrN4O2 — CID 67607797

IUPAC4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine
SMILESCC(CN1CCOCC1)Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H23BrN4O2/c1-12(10-21-6-8-23-9-7-21)24-15-5-4-14-17(16(15)18)19-20-22(14)11-13-2-3-13/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyAKTYYJKWUATQQJ-UHFFFAOYSA-N
MW395.30 g/mol
LogP2.70
Rot. Bonds6

About 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine

4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine (PubChem CID 67607797) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine
PubChem CID67607797
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Name4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine
SMILESCC(CN1CCOCC1)Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H23BrN4O2/c1-12(10-21-6-8-23-9-7-21)24-15-5-4-14-17(16(15)18)19-20-22(14)11-13-2-3-13/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyAKTYYJKWUATQQJ-UHFFFAOYSA-N
XLogP2.70
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine?
The IUPAC name of 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine (CID 67607797) is 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine.
What is the SMILES notation for 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine?
The canonical SMILES for 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine is CC(CN1CCOCC1)Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine?
The InChIKey is AKTYYJKWUATQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-12(10-21-6-8-23-9-7-21)24-15-5-4-14-17(16(15)18)19-20-22(14)11-13-2-3-13/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine?
4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine has a molecular weight of 395.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypropyl]morpholine is sourced from PubChem (CID 67607797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).