2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

C14H18BrN3O — CID 112705308

IUPAC2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CNCCOc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O/c1-11-12(10-18(2)17-11)9-16-7-8-19-14-5-3-13(15)4-6-14/h3-6,10,16H,7-9H2,1-2H3
InChIKeyRFBCBDYJPQPQTH-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.66
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 112705308) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID112705308
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CNCCOc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O/c1-11-12(10-18(2)17-11)9-16-7-8-19-14-5-3-13(15)4-6-14/h3-6,10,16H,7-9H2,1-2H3
InChIKeyRFBCBDYJPQPQTH-UHFFFAOYSA-N
XLogP2.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
1-(5-bromo-2-pyridinyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112668648
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
CID 112549164
2-(4-bromophenoxy)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 63305980
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
CID 115989461
2-(4-bromophenoxy)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 78943613
(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 83088989
2-(4-bromophenoxy)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 60690018
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (CID 112705308) is 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is Cc1nn(C)cc1CNCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is RFBCBDYJPQPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-11-12(10-18(2)17-11)9-16-7-8-19-14-5-3-13(15)4-6-14/h3-6,10,16H,7-9H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 324.22 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 112705308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).