[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine

C13H16BrN3O — CID 102774129

IUPAC[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
SMILESCCn1cc(OCc2ccc(CN)cc2Br)cn1
InChIInChI=1S/C13H16BrN3O/c1-2-17-8-12(7-16-17)18-9-11-4-3-10(6-15)5-13(11)14/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyPMWCATDOIJIMJC-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.70
Rot. Bonds5

About [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine

[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine (PubChem CID 102774129) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
PubChem CID102774129
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
SMILESCCn1cc(OCc2ccc(CN)cc2Br)cn1
InChIInChI=1S/C13H16BrN3O/c1-2-17-8-12(7-16-17)18-9-11-4-3-10(6-15)5-13(11)14/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyPMWCATDOIJIMJC-UHFFFAOYSA-N
XLogP2.70
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine 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

[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102663627
4-[(2-bromophenyl)methoxy]-1-ethylpyrazole
CID 116804675
3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
4-[(3-bromo-4-methoxyphenyl)methoxy]-1-ethylpyrazole
CID 116804533
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
[4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylphenyl]methanamine
CID 114273801
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
[3-bromo-4-[(3,5-difluorophenoxy)methyl]phenyl]methanamine
CID 102773521
[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 107668350
[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 102723760
N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine
CID 102774105

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine (CID 102774129) is [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine is CCn1cc(OCc2ccc(CN)cc2Br)cn1.
What is the InChIKey of [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
The InChIKey is PMWCATDOIJIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-17-8-12(7-16-17)18-9-11-4-3-10(6-15)5-13(11)14/h3-5,7-8H,2,6,9,15H2,1H3.
What are the key properties of [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine has a molecular weight of 310.20 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine is sourced from PubChem (CID 102774129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).