N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine

C16H22ClN3O — CID 62442705

IUPACN-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccccc1OCCn1cc(Cl)cn1
InChIInChI=1S/C16H22ClN3O/c1-13(2)9-18-10-14-5-3-4-6-16(14)21-8-7-20-12-15(17)11-19-20/h3-6,11-13,18H,7-10H2,1-2H3
InChIKeyJOVFLYVZIPSILC-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.36
Rot. Bonds8

About N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine

N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 62442705) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID62442705
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccccc1OCCn1cc(Cl)cn1
InChIInChI=1S/C16H22ClN3O/c1-13(2)9-18-10-14-5-3-4-6-16(14)21-8-7-20-12-15(17)11-19-20/h3-6,11-13,18H,7-10H2,1-2H3
InChIKeyJOVFLYVZIPSILC-UHFFFAOYSA-N
XLogP3.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-bromophenoxy)ethyl]-4-chloropyrazole
CID 169336743
2-methyl-N-[[2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999753
N-[[2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 61222098
2-methyl-N-[[2-[2-(2-methylbutan-2-yloxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62456625
N-[[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62730862
5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63057328
2-methyl-N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63063942
4-chloro-1-[2-(2-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
CID 168514051
2-[3-(4-chloropyrazol-1-yl)propoxy]aniline
CID 54909442
N-[[2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 103409052
N-[[2-[(5-chloro-3-pyridinyl)oxy]phenyl]methyl]-2-methylpropan-1-amine
CID 64600243
N-[[4-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 62440381

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine (CID 62442705) is N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccccc1OCCn1cc(Cl)cn1.
What is the InChIKey of N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is JOVFLYVZIPSILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-13(2)9-18-10-14-5-3-4-6-16(14)21-8-7-20-12-15(17)11-19-20/h3-6,11-13,18H,7-10H2,1-2H3.
What are the key properties of N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine?
N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 307.82 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(4-chloropyrazol-1-yl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62442705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).