1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C15H21BrN4O — CID 104999719

IUPAC1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H21BrN4O/c1-10(2)20-15(18-9-19-20)8-13(17-3)11-5-6-14(21-4)12(16)7-11/h5-7,9-10,13,17H,8H2,1-4H3
InChIKeyNCVAJOJQTSVQON-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104999719) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104999719
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C(C)C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H21BrN4O/c1-10(2)20-15(18-9-19-20)8-13(17-3)11-5-6-14(21-4)12(16)7-11/h5-7,9-10,13,17H,8H2,1-4H3
InChIKeyNCVAJOJQTSVQON-UHFFFAOYSA-N
XLogP3.13
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997507
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115821781
1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999768
1-(3-bromo-4-methoxyphenyl)-2-(4-bromophenyl)-N-methylethanamine
CID 43479969
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999513
1-(3-bromo-4-methoxyphenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 43479903
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-methylethanamine
CID 43479915
2-(3-bromo-4-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 115818823
[1-(2-bromo-5-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105317380
[1-(2-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105191233
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150
1,1,1-trifluoro-N-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999794

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 104999719) is 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C(C)C)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is NCVAJOJQTSVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-10(2)20-15(18-9-19-20)8-13(17-3)11-5-6-14(21-4)12(16)7-11/h5-7,9-10,13,17H,8H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 353.26 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104999719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).