1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C14H18BrN3O — CID 43734084

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2cn[nH]c2C)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-9(16-7-12-8-17-18-10(12)2)11-4-5-14(19-3)13(15)6-11/h4-6,8-9,16H,7H2,1-3H3,(H,17,18)
InChIKeyQPSAYMWHIQPPEY-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.34
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 43734084) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID43734084
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2cn[nH]c2C)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-9(16-7-12-8-17-18-10(12)2)11-4-5-14(19-3)13(15)6-11/h4-6,8-9,16H,7H2,1-3H3,(H,17,18)
InChIKeyQPSAYMWHIQPPEY-UHFFFAOYSA-N
XLogP3.34
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 43734084) is 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is COc1ccc(C(C)NCc2cn[nH]c2C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is QPSAYMWHIQPPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9(16-7-12-8-17-18-10(12)2)11-4-5-14(19-3)13(15)6-11/h4-6,8-9,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 324.22 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 43734084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).