1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine

C14H17BrN4O2 — CID 79536330

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrN4O2/c1-8(2)13-14(16)17-18-19(13)7-9-5-11-12(6-10(9)15)21-4-3-20-11/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyBRURILBEAXNHBF-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.57
Rot. Bonds3

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine (PubChem CID 79536330) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine
PubChem CID79536330
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrN4O2/c1-8(2)13-14(16)17-18-19(13)7-9-5-11-12(6-10(9)15)21-4-3-20-11/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyBRURILBEAXNHBF-UHFFFAOYSA-N
XLogP2.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine (CID 79536330) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine is CC(C)c1c(N)nnn1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine?
The InChIKey is BRURILBEAXNHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-8(2)13-14(16)17-18-19(13)7-9-5-11-12(6-10(9)15)21-4-3-20-11/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine has a molecular weight of 353.22 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79536330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).