1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine

C14H18BrN3O — CID 115821781

IUPAC1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-16-13(6-10-8-17-18(2)9-10)11-4-5-14(19-3)12(15)7-11/h4-5,7-9,13,16H,6H2,1-3H3
InChIKeyAGUIPDBGZYKHHQ-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.69
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine

1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 115821781) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID115821781
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCNC(Cc1cnn(C)c1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrN3O/c1-16-13(6-10-8-17-18(2)9-10)11-4-5-14(19-3)12(15)7-11/h4-5,7-9,13,16H,6H2,1-3H3
InChIKeyAGUIPDBGZYKHHQ-UHFFFAOYSA-N
XLogP2.69
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(4-bromophenyl)-N-methylethanamine
CID 43479969
1-(3-bromo-4-methoxyphenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 43479903
1-(3,4-dimethoxyphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 62125915
2-(3-bromo-4-methoxyphenyl)-N-ethyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 65200344
2-(3-bromo-4-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 115818823
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 62389754
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999719
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyphenyl)-N-methylethanamine
CID 43479915
1-(3-bromo-4-methoxyphenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 63894409
[1-(4-bromo-3-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105291168
1-(2-fluoro-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 81305139
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214776

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (CID 115821781) is 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is CNC(Cc1cnn(C)c1)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is AGUIPDBGZYKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-16-13(6-10-8-17-18(2)9-10)11-4-5-14(19-3)12(15)7-11/h4-5,7-9,13,16H,6H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 324.22 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 115821781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).