N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine

C14H18BrN3O — CID 55110916

IUPACN-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(CCOc2cccc(Br)c2)c1
InChIInChI=1S/C14H18BrN3O/c1-2-16-9-12-10-17-18(11-12)6-7-19-14-5-3-4-13(15)8-14/h3-5,8,10-11,16H,2,6-7,9H2,1H3
InChIKeyCFBLZFHRMLOHMD-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.83
Rot. Bonds7

About N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine

N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 55110916) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
PubChem CID55110916
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(CCOc2cccc(Br)c2)c1
InChIInChI=1S/C14H18BrN3O/c1-2-16-9-12-10-17-18(11-12)6-7-19-14-5-3-4-13(15)8-14/h3-5,8,10-11,16H,2,6-7,9H2,1H3
InChIKeyCFBLZFHRMLOHMD-UHFFFAOYSA-N
XLogP2.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]pyrazol-4-ol
CID 116799367
1-[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]ethanone
CID 62728540
N-[[3-(2-pyrazol-1-ylethoxy)phenyl]methyl]ethanamine
CID 54962036
N-[[3-[2-(1-ethylpyrazol-4-yl)oxyethoxy]phenyl]methyl]ethanamine
CID 116803276
N-[[4-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 55073469
N-[[6-(3-bromophenoxy)-5-chloro-3-pyridinyl]methyl]ethanamine
CID 55058464
4-[(3-bromophenoxy)methyl]-1-methylpyrazole
CID 28782443
1-[1-[2-(3-bromophenoxy)ethyl]imidazol-4-yl]-N-methylmethanamine
CID 106718361
N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62458300
N-[[1-(3-phenylpropyl)pyrazol-4-yl]methyl]ethanamine
CID 55134665
2-[2-(3-bromophenoxy)ethyl]-5-(ethylamino)pyridazin-3-one
CID 103218905
2-[2-(3-bromophenoxy)ethoxy]-N-ethylethanamine
CID 62337630

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine (CID 55110916) is N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(CCOc2cccc(Br)c2)c1.
What is the InChIKey of N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is CFBLZFHRMLOHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-2-16-9-12-10-17-18(11-12)6-7-19-14-5-3-4-13(15)8-14/h3-5,8,10-11,16H,2,6-7,9H2,1H3.
What are the key properties of N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine?
N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 324.22 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-bromophenoxy)ethyl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 55110916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).