N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine

C14H18BrN3O — CID 61390113

IUPACN-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OCc1cnn(C)c1
InChIInChI=1S/C14H18BrN3O/c1-3-16-8-12-5-4-6-13(15)14(12)19-10-11-7-17-18(2)9-11/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyQSDAVDDKPLMTMP-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.87
Rot. Bonds6

About N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine

N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 61390113) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID61390113
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OCc1cnn(C)c1
InChIInChI=1S/C14H18BrN3O/c1-3-16-8-12-5-4-6-13(15)14(12)19-10-11-7-17-18(2)9-11/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyQSDAVDDKPLMTMP-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 61389688
N-[[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115953397
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145
2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 61392128
N-[[3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 63020469
N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494105
N-[[3-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 61390087
4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]-1-methylpyrazole
CID 62126746
N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63501536
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741879

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine (CID 61390113) is N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1cccc(Br)c1OCc1cnn(C)c1.
What is the InChIKey of N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is QSDAVDDKPLMTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-16-8-12-5-4-6-13(15)14(12)19-10-11-7-17-18(2)9-11/h4-7,9,16H,3,8,10H2,1-2H3.
What are the key properties of N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine?
N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 324.22 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 61390113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).