3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

C17H20BrN3O — CID 110534979

IUPAC3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCCCOc1ccc(-c2n[nH]c3c2N2CCC3CC2)cc1Br
InChIInChI=1S/C17H20BrN3O/c1-2-9-22-14-4-3-12(10-13(14)18)16-17-15(19-20-16)11-5-7-21(17)8-6-11/h3-4,10-11H,2,5-9H2,1H3,(H,19,20)
InChIKeyPXJLFOKCNPYGBK-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.33
Rot. Bonds4

About 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (PubChem CID 110534979) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
PubChem CID110534979
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCCCOc1ccc(-c2n[nH]c3c2N2CCC3CC2)cc1Br
InChIInChI=1S/C17H20BrN3O/c1-2-9-22-14-4-3-12(10-13(14)18)16-17-15(19-20-16)11-5-7-21(17)8-6-11/h3-4,10-11H,2,5-9H2,1H3,(H,19,20)
InChIKeyPXJLFOKCNPYGBK-UHFFFAOYSA-N
XLogP4.33
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110535039
2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide
CID 110532508
2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
CID 136822352
3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110534662
2-amino-4-(3-bromo-4-propoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 54851688
3-(3-bromo-4-ethoxyphenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110534816
2-(3-bromo-4-propoxyphenyl)-1-methylimidazole
CID 110538855
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110535040
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
3-(4-methoxy-3-propoxyphenyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110538538
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (CID 110534979) is 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is CCCOc1ccc(-c2n[nH]c3c2N2CCC3CC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The InChIKey is PXJLFOKCNPYGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-2-9-22-14-4-3-12(10-13(14)18)16-17-15(19-20-16)11-5-7-21(17)8-6-11/h3-4,10-11H,2,5-9H2,1H3,(H,19,20).
What are the key properties of 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene has a molecular weight of 362.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 110534979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).