1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine

C13H17BrN4O — CID 106463054

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine
SMILESCNC(c1c(Br)nnn1C)C(OC)c1ccccc1
InChIInChI=1S/C13H17BrN4O/c1-15-10(11-13(14)16-17-18(11)2)12(19-3)9-7-5-4-6-8-9/h4-8,10,12,15H,1-3H3
InChIKeyPQOSWDKRPNWGJP-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.23
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine (PubChem CID 106463054) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine
PubChem CID106463054
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine
SMILESCNC(c1c(Br)nnn1C)C(OC)c1ccccc1
InChIInChI=1S/C13H17BrN4O/c1-15-10(11-13(14)16-17-18(11)2)12(19-3)9-7-5-4-6-8-9/h4-8,10,12,15H,1-3H3
InChIKeyPQOSWDKRPNWGJP-UHFFFAOYSA-N
XLogP2.23
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine (CID 106463054) is 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine is CNC(c1c(Br)nnn1C)C(OC)c1ccccc1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine?
The InChIKey is PQOSWDKRPNWGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-15-10(11-13(14)16-17-18(11)2)12(19-3)9-7-5-4-6-8-9/h4-8,10,12,15H,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine has a molecular weight of 325.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-methoxy-N-methyl-2-phenylethanamine is sourced from PubChem (CID 106463054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).