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

C13H16BrN3O — CID 115858716

IUPAC1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccc(OC)c(Br)c1)c1ccnn1C
InChIInChI=1S/C13H16BrN3O/c1-15-13(11-6-7-16-17(11)2)9-4-5-12(18-3)10(14)8-9/h4-8,13,15H,1-3H3
InChIKeyYPQBWANNQWPDBT-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.50
Rot. Bonds4

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

1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (PubChem CID 115858716) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
PubChem CID115858716
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
SMILESCNC(c1ccc(OC)c(Br)c1)c1ccnn1C
InChIInChI=1S/C13H16BrN3O/c1-15-13(11-6-7-16-17(11)2)9-4-5-12(18-3)10(14)8-9/h4-8,13,15H,1-3H3
InChIKeyYPQBWANNQWPDBT-UHFFFAOYSA-N
XLogP2.50
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858444
1-(3-bromo-4-methoxyphenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105046686
1-(5-bromofuran-2-yl)-1-(3-bromo-4-methoxyphenyl)-N-methylmethanamine
CID 43479896
[(3-fluoro-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]hydrazine
CID 105303933
1-(3-bromo-4-methoxyphenyl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43479980
1-(3-bromo-4-methoxyphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041426
1-(2,5-dibromophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858881
1-(3-bromo-4-methoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 61034062
1-(4-ethylphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 63962866
1-(3-bromo-4-methoxyphenyl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 43479966
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 107291694
[1-(3-bromo-4-methoxyphenyl)-3-(2-methylpyrazol-3-yl)propyl]hydrazine
CID 103026148

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine (CID 115858716) is 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine is CNC(c1ccc(OC)c(Br)c1)c1ccnn1C.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
The InChIKey is YPQBWANNQWPDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-15-13(11-6-7-16-17(11)2)9-4-5-12(18-3)10(14)8-9/h4-8,13,15H,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine?
1-(3-bromo-4-methoxyphenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine has a molecular weight of 310.20 g/mol, XLogP of 2.50, 4 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-1-(2-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 115858716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).